text:
# Random Networks Growing Under a Diameter Constraint

## Abstract

We study the growth of random networks under a constraint that the diameter, defined as the average shortest path length between all nodes, remains approximately constant. We show that if the graph maintains the form of its degree distribution then that distribution must be approximately scale-free with an exponent between $`2`$ and $`3`$. The diameter constraint can be interpreted as an environmental selection pressure that may help explain the scale-free nature of graphs for which data is available at different times in their growth. Two examples include graphs representing evolved biological pathways in cells and the topology of the Internet backbone. Our assumptions and explanation are found to be consistent with these data.

preprint: Preprint

Measurements on a wide variety of networks such as the World Wide Webdiameter ; ladamicsw , the Internet backbone achilles\_heel ; faloutsos99topology , social networks chung ; strogatz\_review ; wattssw , and metabolic networksbarabasi ; fell  have shown that they differ significantly from the classic Erdos-Renyi model of random graphs erdos . While the traditional Erdos-Renyi model has a Poisson node degree distribution, with most nodes having a characteristic number of links, these networks have highly skewed, scale-free degree distributions approximately following a power law $`p(k)k^\gamma `$, where $`k`$ is the node degree, and $`\gamma `$ is the scale-free exponent. To account for these observations, random graph growth models have been developed huberman\_growth ; pref\_attatch ; stoch\_web ; krapivsky2000 ; dorogovtsevPRE2000  that rely on the intuitively appealing idea of preferential attachment.

For the most part, these models are of growing networks in which new nodes are added to a graph by addition of one or more edges to already existing nodes. The attachment is preferential because the likelihood of attachment to a node depends on the number of other nodes already linked to it. Thus, such models rely solely on endogenous factors, since they do not take account of any global exogenous selection pressures which might shape the form of evolving and growing networks.

Such selection pressures would be especially relevant, for example, in a biological context. Measurements of the topological properties of graphs representing the metabolic networks of $`43`$ organisms have demonstrated their scale-free nature barabasi ; metabolicproceedings . In all of these graphs, of different sizes, it was found that the diameter, defined as the average shortest path between every pair of nodes in the graph, was constant. Such a constancy may be related to important properties relevant to the core functioning of these biological networks, such as the spread and speed of responses to perturbations fell ; fellproceedings .

Another example is the Internet backbone graph, whose growth and evolution over time has been studied by several authors faloutsos99topology ; vespignaniPRLbackbone ; goh2002PRLtopology . In this case, there are performance and robustness constraints that such networks much satisfy. These constraints can be thought of as environmental pressures (which may operate indirectly) that would select against highly inefficient network structures. One possibility may be a bias in favor of network changes and additions that tend to maintain the average shortest path.

These two cases are relatively rare examples of network data representing graphs of varying size shaped by similar selection pressures, and they allow the testing of explanations for their generic features. The main selection-based explanation barabasi  for scale-free network topologies relies on the fact that such networks are robust with respect to random malfunction of nodes achilles\_heel . Robustness is identified with the diameter of the network, and scale-free networks maintain their diameter when nodes are eliminated at random. However, while scale-free graphs are robust in this sense, it has not been shown that robust graphs must necessarily be scale-free.

In this Letter, we argue that another notion of robustness can be added to the error tolerance argument. Namely, scale-free networks are special in the sense that they can grow, with the same functional form for the degree distribution, and simultaneously maintain an approximately constant diameter. This implies that when graphs grow and evolve in an environment in which there are selection pressures on the diameter, these graphs are likely to be scale-free. Our results help clarify the connection between the apparent constancy of the diameter and the scale-free topology of the graphs in the two examples studied.

We consider random graphs of different sizes under the constraint that the diameter remain approximately constant as the graph grows. We show that if the graph maintains the form of its degree distribution then that distribution must be approximately scale-free with an exponent between $`2`$ and $`3`$. These results may help explain the scale-free nature of graphs, of varying sizes, representing the evolved metabolic pathways of different organisms and the topology of the Internet backbone. Our assumptions and results are consistent with empirical findings.

We start with an expression for the diameter $`d`$ of a random graph with arbitrary degree distribution developed in Ref. newman01graphs  using a generating function formalism applied to the degree distribution $`p\left(k\right)`$,

$$d=\frac{\mathrm{log}N}{\mathrm{log}(z_2/z_1)}\frac{\mathrm{log}z_1}{\mathrm{log}(z_2/z_1)}+1$$
(1)
This formula depends only on the number of nodes in the graph $`N`$, the average degree of the nodes $`z_1`$, and the average number of nodes $`z_2`$ that are reachable in two edge traversals from an arbitrary node. The formula was derived by considering an ensemble of random graphs (without explicit clustering, see Refs. newman01graphs ; newmanchapter  for details), and calculating from the degree distribution the average number of nodes within some radius of edges away from a random node. As the radius gets larger, the number of nodes enclosed grows rapidly. When that number of nodes is approximately equal to $`N`$, the corresponding radius is a good approximation to the average shortest path in the graph, since most of the nodes are at that distance. If the random graph is directed, the same argument applies, and Eq. (1) is valid when $`p\left(k\right)`$ is the degree distribution of outgoing edges.

It is important to emphasize that Eq. (1) is an approximate formula for the average shortest path of a random graph (without clustering or assortative mixing, etc.). While the formula is not numerically precise, it does capture the dependence of the diameter on $`N`$111For example, a recent rigorous analysis for a slightly different random graph model in chungPNASdiameter  arrived at a very similar formula to the one we use, but with a leading constant factor. In newman02social , the reasonable accuracy of Eq. 1 is demonstrated for various real-world networks..

To calculate the diameter of a graph with degree distribution $`p\left(k\right)`$, but with a finite number of nodes $`N`$, the size of the graph must be parameterized through the degree distribution. In any fully connected finite-sized graph, the smallest possible degree is $`1`$ and the largest degree in the graph must be less than $`N`$. The parameterization can be accomplished by imposing an $`N`$-dependant cutoff function $`k_c\left(N\right)<N`$ and writing $`k^i=_1^{k_c\left(N\right)}k^ip\left(k\right)`$.

Additionally, a simple application of the generating function method leads to the relationship $`z_2=k^2k`$ ($`k=z_1`$ by definition), which allows the diameter to be calculated from the first two moments of $`p\left(k\right)`$.

We seek a degree distribution that maintains its functional form and has an approximately constant diameter independent of $`N`$. Effectively, this means a single function $`p\left(k\right)`$ that does not depend on $`k_c`$ except through its normalization. (We rule out the most obvious example, a star-shaped graph with $`N1`$ nodes each connected to the $`N`$th node. This graph, whose construction is deterministic, has an approximately constant diameter of $`2`$.)

Returning to Eq. (1), consider the first and second terms. The first plus the third term are an upper bound on $`d`$ since the second term is strictly non-negative and always $`1`$. In addition, for any fixed $`p\left(k\right)`$, the second term is non-increasing as $`k_c`$ gets larger, and will approach a constant $`1`$ if $`p\left(k\right)`$ has finite moments as $`N\mathrm{}`$. As a result, for our purposes the first term is dominant, and we will neglect the second. If the first term is a constant $`c`$, then the diameter will always lie between $`c`$ and $`c+1`$.

Thus, in order to find the degree distribution with approximately constant diameter independent of $`N`$, we set the first term in Eq. (1) be equal to a constant $`c`$, which results in the requirement that

$$N^{1/c}=z_2/z_1$$
(2)
The ratio $`z_2/z_1`$ is also the average degree of a node found by following a randomly chosen edge newman01graphs . This average degree must always be less than the largest degree in the graph, which provides a lower bound on the cutoff function $`k_c\left(N\right)`$, resulting in $`N^{1/c}<k_c\left(N\right)<N`$ for all $`N`$. The function $`k_c\left(N\right)`$ is therefore bounded from above and below by power functions and we will use the explicit form $`k_c\left(N\right)=N^\alpha `$ where $`1/c<\alpha 1`$. Setting $`\alpha =1`$, we recover the least restrictive case where no node has a degree greater the size of the graph. Letting $`\alpha `$ vary also allows us to see the consequences of different cutoff dependencies if they are consistent with empirical findings.

Then, using again the assumption $`N1`$, Eq. (2) can be written as an equation for $`p\left(k\right)`$ involving the ratio of its moments:

$$k_c^{\frac{1}{\alpha c}}=\frac{_1^{k_c}k^2p\left(k\right)}{_1^{k_c}kp\left(k\right)}$$
(3)
The distribution $`p(k)`$ can be determined by writing this equation for $`k_c`$ and $`k_c\pm 1`$. Algebraic manipulation yields the recurrence relation

$$p(k+1)=p(k)\frac{k^2k(k1)^\beta }{(k+1)^2(k+1)^{\beta +1}}\frac{(k+1)^\beta k^\beta }{k^\beta (k1)^\beta }$$
(4)
where $`\beta 1/\alpha c`$ for convenience. The full solution can easily be calculated numerically. For most values of $`\beta `$ the distribution approaches its scale-free asymptote rather quickly (by $`k=100`$), as shown in Fig. 1.

A more explicit analytic characterization of the solution can be found by using an integral approximation for Eq. (4), $`k_c^{\frac{1}{\alpha c}}=\frac{_1^{k_c}k^2p\left(k\right)𝑑k}{_1^{k_c}kp\left(k\right)𝑑k}`$ This integral equation can be solved exactly by turning it into a first-order differential equation for the function $`p()`$ by differentiations with respect to $`k_c`$. Replacing $`k_c`$ with a dummy variable $`k`$, and writing $`\beta =1/\alpha c`$ for convenience, the resulting equation is $`((\beta 3)k+(\beta +2)k^\beta )p\left(k\right)+k(k^\beta k)p^{}\left(k\right)=0`$. The unique solution, up to a normalization constant dependent on $`k_c`$, is

$$p\left(k\right)=\frac{1}{k^{3\beta }}(1\frac{1}{k^{1\beta }})^{\frac{12\beta }{\beta 1}}$$
(5)
The solution is in good agreement with the result of numerical iteration of the exact result of Eq. (4) away from $`k=1`$. The singular behavior for $`\beta <1/2`$ at $`k=1`$ is the result of the continuous approximation. Nevertheless, Eq. (5) well approximates the form of the distribution with an approximately constant diameter that is always between $`c`$ and $`c+1`$, approaching $`c+1`$ asymptotically with $`N`$. For $`k1`$, it is also a scale-free distribution with exponent $`\gamma =31/\alpha c`$. Since $`\alpha >1/c`$ and $`c1`$ is a natural bound on $`c`$, the scale-free exponent satisfies $`2<\gamma <3`$, and it can be written in terms of the diameter $`d`$ and the cutoff exponent $`\alpha `$ as $`\gamma =3\frac{1}{\alpha (d1)}`$.

These results are valid for the model of random graphs constructed according to the simple method assumed in Ref. newman01graphs . Even for these ideal graphs, Eq. (1) numerically underestimates the actual path lengths, as is obvious from its method of derivation, but it does capture the proper scaling behavior. Real-world graphs with additional non-random structure can have even longer average shortest paths. Nevertheless, as shown in albert02review ; newmanchapter ; newman\_scientific\_collabII , the formula does approximate the diameter for many real-world graphs, especially with respect to the dependence of the average path length on $`N`$. In our experiments on two diverse real-world data sets, we also find the numerical underestimation. Still, a comparison between the behavior of Eq. (1) and measured diameters on our data sets for all $`N`$ shows that this analytical treatment tracks the basic features of the data quite well (see Figs. 2a and 3a).

We next consider our assumptions and results in the context of two data sets, each representing snapshots of the topologies of graphs that grow in an environment with possible selection pressures. The first concerns the organization of essential biological processes within the cell for a variety of simple organisms, and the second concerns the large-scale structure of the Internet backbone. While these are, of course, very different examples, we will show that they do share features consistent with the arguments just presented, and we provide reasons for why a selection argument related to the diameter of these networks is reasonable.

Metabolic pathways are complex biological networks in which a series of enzymatic reactions produce specific products within cells. Large scale sequencing projects have furnished integrated pathway-genome databaseskarp ; kanehisa ; wit  from which organism-specific metabolic networks can be inferred. In a metabolic network, nodes represent the substrates, and a directed link connects the educt to the product of a metabolic reaction.

Recently, such databases have been used barabasi ; fell  to analyze the topological properties of the metabolic networks of $`43`$ different organisms including E-coli (bacterium) and Caenorhibditis elegans (eukaryote). The network degree distributions were found to be uniformly scale-free with exponents between $`2.0`$ and $`2.4`$. A striking feature of the metabolic networks studied is that even though their sizes vary between 200 and 800 nodes, the diameter stays approximately fixed between $`3.0`$ and $`3.5`$, as shown in Fig. 2a.

It has been speculated fell ; fellproceedings  that metabolic networks may have evolved to maintain a constant diameter in order to minimize the number of sequential reactions necessary to obtain a particular product. For example, it was found that there are several possible pathways which could provide the same chemical solution as the Krebs cycle, but the true Krebs cycle is the most efficient and contains the least number of steps enrique . Another possible evolutionary force is opportunism, where a new metabolic pathway is developed by re-using enzyme catalyzing reactions already in the cell rather than developing an entirely new pathway from scratch fell . Thus, as the network evolves, existing substrates are incorporated into new pathways and their connectivity grows. Fig. 2b shows that the degree of the most connected node grows linearly with the size of the metabolic network, in agreement with the assumption $`k_cN^\alpha `$.

Further potential benefits of small diameters include the reduction in the transition time between metabolic states fell  in response to environmental changes. Networks with robustly small average path lengths have been found to rapidly adjust to perturbations wattssw . Thus there may be a selective advantage to maintaining a small diameter.

The Internet backbone is a second example of a network where maintaining a constant diameter is important. Data is routed on the Internet between tens of millions of host computers by breaking the data up into packets, each of which are routed individually and then re-assembled upon arrival at their destination. The packets hop from node to node in the network. Each additional hop a packet must make introduces latency and increases the potential for signal degradation through errors and delays. We measured the diameter of Internet maps from November 1997 to January 2000 gathered by the National Laboratory for Applied Network Research (NLANR)(http://moat.lanr.net). Each node is an autonomous system (AS) usually corresponding to a single Internet Service Provider, and the links represent inter-ISP connections. The Internet backbone connectivity distribution is power-law with an exponent $`\gamma =2.2\pm 0.1`$ invariant over time vespignaniPRLbackbone ; faloutsos99topology . An example degree distribution is shown in Fig. 4 along with a distribution calculated using the recursion in Eq. (4). Fig. 3a shows, consistent with previous measurements vespignaniPRLbackbone , that the diameter stays approximately constant at 3.7 hops over the 2 year period, while the number of nodes doubles from three to six thousand. It appears that the Internet backbone may have evolved to connect a greater number of ISPs but has kept the average number of hops Internet traffic must make low.

In summary, we have presented a plausible reason for the existence of scale-free distributions observed in two contexts, metabolic networks and the Internet backbone, where there are evolutionary pressures to maintain a small diameter. Our analysis shows that for a robust network to maintain its diameter, the form of its degree distribution should be scale-free. We have further shown our assumptions to be consistent with observed features in the two data sets. Combined with endogenous models of preferential attachment, and the error tolerance of scale-free networks, our results help further explain the prevalence of scale-free networks in selective environments.

We acknowledge B. A. Huberman for many useful discussions and A. R. Puniyani for contributions to earlier versions of this work.


format: text

text:
# NMR experimental realization of seventh-order coupling transformations and the seven-qubit modified Deutsch-Jozsa algorithm

## Abstract

We propose a scalable method on the basis of nth-order coupling operators to construct f-dependent phase transformations in the n-qubit modified Deutsch-Jozsa (D-J) quantum algorithm. The novel n-qubit entangling transformations are easily implemented via J-couplings between neighboring spins. The seven-qubit modified D-J quantum algorithm and seventh-order coupling transformations are then experimentally demonstrated with liquid state nuclear magnetic resonance (NMR) techniques. The method may offer the possibility of creating generally entangled states of n qubits and simulating n-body interactions on n-qubit NMR quantum computers.

By using the characteristics of quantum mechanics, quantum computers (QC) are faster than their classical counterparts when performing certain computational tasks such as factorizing a large number shor , searching unsorted database grover , and especially when simulating quantum systems themselves lloyd . Among all quantum algorithms, Deutsch’s algorithm deutsch ; cleve  was not only the first to be proposed, but also the first to be demonstrated jcfm  using liquid state nuclear magnetic resonance (NMR) techniques cory ; nag . An experimental realization of Deutsch-Jozsa (D-J) algorithm has not only demonstrated that QCs have an information-processing capability much greater than that of their classical counterparts, but also provided crucial insight into more impressive quantum algorithms man . Based on the Cleve version cleve , two-, three- or five-qubit D-J algorithm has been implemented with NMR spectroscopy jcfm . All of the previous D-J algorithms required n+1 qubit quantum systems to realize the n-bit D-J algorithm. However, Collins et al. col1a  proposed a modified version of the D-J algorithm, which allowed an implementation of the n-qubit D-J algorithm by using n qubits. Up to now, the modified D-J algorithm has been implemented only on three-qubit spin systems col1a .

Extending qubit number in quantum computation has been a subject of much recent interest bc . Currently only NMR technique is used to experimentally demonstrate quantum information processing with more than four qubits. Such progresses jones0  include seven-qubit “cat”-state knill  and Shor’s algorithm lieven , five-qubit D-J algorithm jcfm , five-qubit order finding algorithm lieve  and five-qubit error correction benchmark knill00 . However, experimentally it is a technical challenge to extend to more qubits because of the low signal-to-noise ratio (SNR) in NMR experiments and furthermore, the SNR’s exponential decrease with the increase of qubit number warren . In the way to get more qubits, there are two obstacles. First, although efficient methods have been developed to refocus the interaction of single-spin and two spins jones1 , it is not easy to control the coherent evolution between two specific spins. This is because the coupling network becomes more complex when more qubits are involved. Second, it is difficult to find any molecule that has appreciable J-coupling configuration between any pair of spins. Fortunately, Mádi et al. madi  have used quantum swap gates to surmount the second difficulty.

In this letter, we propose a simple method to construct n-qubit entangling transformations on the basis of nth-order coupling operators. The method we present is general and scalable. The key to the method is only to use the J-couplings between neighbouring spins to implement nth-order coupling transformations. With this method, we can construct n-qubit entangling transformations for balanced functions in the modified D-J algorithm. And then we experimentally demonstrate the seven-qubit modified D-J algorithm and seventh-order coupling transformations using NMR.

The modified D-J algorithm.—A D-J problem deutsch ; cleve  is: given Boolean function f(x): $`\{0,1\}^n\{0,1\}`$, how many evaluations are necessary to determine f(x) being constant or balanced—constant functions f(x) always give the same output (all 0 or all 1) for all input values, but balanced functions f(x) have an equal number of 0 outputs as 1s. In a modified version of the D-J algorithm col1a , the key to the scheme is to perform an f-controlled gate col1a , whose transformation on the basis elements $`|x>|x_{n1}\mathrm{}x_0>`$ \[$`x_i(0,1)`$\] is defined as col1a :

$$U_f|x>:=(1)^{f(x)}|x>.$$
(1)
The unitary transformation $`U_f`$ is an f-dependent phase operation on 2n eigenstates of an n-qubit quantum computer. For example, the number of functions for the seven-bit D-J problem is $`\left(\genfrac{}{}{0pt}{}{128}{64}\right)`$+2, which is a large number. In general, it is difficult to express the unitary transformation $`U_f`$ as the product of operators allowed by the Ising-type Hamiltonian of spin-1/2 systems. Fortunately, we can classify the $`U_f`$ s as seven representative types of unitary transformations namely, non-entangling, and from two-qubit entangling to seven-qubit entangling.

Constructing n-qubit f-dependent phase transformations via nth-order coupling operators.—We consider 9 explicit transformations, as shown in table 1. The transformations ($`U_{f4}U_{f9}`$) in table 1 correspond to the two-qubit to seven-qubit entangling operators, respectively. From the transformations ($`U_{f4}U_{f9}`$), we can easily extend the entangling transformations to an n-qubit case. For example, an f-dependent phase transformation for any balanced function in the n-bit D-J algorithm can read:

$`U_{nbitf}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\left(E^{(1)}\mathrm{}E^{(n2)}\sigma _z^{(n1)}E^{(n)}+E^{(1)}\mathrm{}E^{(n2)}\sigma _z^{(n1)}\sigma _z^{(n)}\right)`$ (2)
$`+{\displaystyle \frac{1}{2}}\left(\sigma _z^{(1)}\mathrm{}\sigma _z^{(n1)}E^{(n)}\sigma _z^{(1)}\mathrm{}\sigma _z^{(n)}\right),`$
where $`\sigma _z`$ is the Pauli matrix, $`E`$ is a 2$`\times 2`$ unit matrix, and superscripts label the qubits involved. The transformation $`U_{nbitf}`$ is diagonal in the 2n eigenbasis vectors. It is interesting to note that the transformation $`U_{nbitf}`$ cannot be decomposed as direct products of single-spin operators and is hence an entangling operation. The n-qubit entangling transformation $`U_{nbitf}`$ in the modified D-J algorithm can be constructed on the basis of second, nth, and (n-1)th-order coupling operators. In order to realize the n-qubit entangling transformation $`U_{nbitf}`$ experimentally, $`U_{nbitf}`$ can be decomposed with the product operator basis set:

$`U_{nbitf}`$ $`=\mathrm{exp}[i\pi ]\left\{\mathrm{exp}\left[i{\displaystyle \frac{\pi }{2}}\sigma _z^{(1)}\mathrm{}\sigma _z^{(n1)}\right]E^{(n)}\right\}\mathrm{exp}\left[i{\displaystyle \frac{\pi }{2}}\sigma _z^{(1)}\mathrm{}\sigma _z^{(n)}\right]`$ (3)
$`\left\{E^{(1)}\mathrm{}E^{(n2)}\mathrm{exp}\left[i{\displaystyle \frac{\pi }{2}}\sigma _z^{(n1)}\sigma _z^{(n)}\right]\right\}`$
$`\left\{E^{(1)}\mathrm{}E^{(n2)}\mathrm{exp}\left[i{\displaystyle \frac{\pi }{2}}\sigma _z^{(n1)}\right]E^{(n)}\right\}.`$
Following a procedure similar to that given in Ref. kim , we perform the nth-order coupling operation $`\mathrm{exp}\left[i\frac{\pi }{2}\sigma _z^{(1)}\mathrm{}\sigma _z^{(n)}\right]`$ in terms of the operators allowed by the Hamiltonian of spin-1/2 systems, i.e., with radio frequency pulses and scalar J-couplings between two neighboring spins. For example, a quantum circuit for performing a seven-qubit entangling transformation ($`U_{f9}`$) is demonstrated in Fig. 1(a).

Experimental realization.—A quantum circuit shown in Fig. 1(b) can be used to implement the seven-qubit modified D-J algorithm. This circuit begins with an initial state ($`|`$0000000$`>`$). In fact, however, the statistical mixture of pure states can be used jcfm ; col1a ; zhou  as input states, since the D-J algorithm can accept the thermal equilibrium state as an input jcfm ; col1a ; zhou . There are two important operations in Fig. 1(b), namely pseudo-Hadamard and f-dependant phase gates. $`h`$ and $`h^1`$ are pseudo-Hadamard gates, which can be implemented by 90 degree pulses along $`\pm `$y axes, respectively. The key to this approach is to realize seven-qubit f-dependant phase transformations shown in table 1 and Fig. 1(a).

In order to read out results, it is necessary to apply a selective ($`\pi `$/2)y pulse to the corresponding spin. According to phases (absorption or emission) of the 13C and 1H NMR signals, NMR spectra clearly indicate where the system is. Therefore we can determine the constant or balanced nature of the function (Fig. 1(b)). Fortunately, we can cancel the final pseudo-Hadmard transformations by the ($`\pi `$/2)y read-out pulse used in NMR experiments. In order to improve experimental results, we have used the first-order phase correction methods lmkv , and acquired NMR spectra with 96 scans.

We have selected a seven-qubit spin system \[U-13C4-labeled crotonic acid (13C1H$`{}_{}{}^{3}{}_{3}{}^{}`$ 13C2H1=13C3H2 13C4O2H, Cambridge Isotope Laboratories Inc. Cat. No. CLM-6118), where right superscripts label the qubits\] knill . The sample of 20mg crotonic acid was dissolved in deuterated acetone, degassed and flame-sealed in a standard 5mm NMR test tube, the coupling constants of which can be found in Ref. knill . We began the experiment from a thermal equilibrium state. We have used four carbons and three protons as the seven qubits. We carried out the experiment with a Varian INOVA 600 NMR spectrometer. All NMR experiments were conducted at 25 0C. The shape of the soft pulse was Gaussian. The J-coupling interactions in NMR spin systems have been used to implement entangling transformations required for the seven-qubit modified D-J algorithm.

Results and discussion.—Typical experimental results are shown in figures 2 and 3. The experimental spectra in figure 2 correspond to the constant function ($`U_{f1}`$), which is directly obtained after applying a 90 degree pulse to the thermal equilibrium state. The spectra in Fig. 2 served as reference spectra. The phase of the reference spectra was adjusted so that signals from all the seven spins appear in absorption (positive phase). The experimental spectra in Fig. 3 correspond to the balanced functions ($`U_{f2}`$, $`U_{f4}`$, $`U_{f5}`$, and $`U_{f9}`$), respectively. Compared with the reference spectra in Fig. 2, the spectra in Fig. 3 show that there is at least one line with a $`\pi `$ phase difference (in emission). By determining the relative phase of the signals from the seven spins, we can determine that the functions corresponding to Fig. 3 are balanced. It should be noticed that only a single function call is used.

Fig. 2 shows that the spectra of C1 contain 128 peaks. This indicates that spin C1 interacts with 7 neighbors. This results from the J-couplings of the three other 13C, the two protons (H1, H2) and the three methyl protons (H3). It should be noted that the J-coupling effect of the methyl protons on the spin C1 is the same as that of two protons.

As for the thermal equilibrium state used as an input state in our experiments, the investigations jcfm ; col1a ; zhou  have shown that the D-J algorithm can be implemented by starting with thermal rather than pure initial states. The reason is that the thermal equilibrium state has similar effect as the effective pure state.

There are imperfect phases in the experimental results. The signals do not exhibit pure absorption or pure emission lineshapes. The phase errors mainly come from (a) the imperfection of the selective pulses, (b) the inaccuracy of the 90 and 180 degree pulses, (c) inaccurate refocusing of chemical shifts during the J-coupling delays, and (d) J-coupling evolution during long selective pulses.

It should be noted that n-qubit entangling transformations in the modified D-J algorithm can be performed with radio frequency pulses and scalar J-couplings between two neighboring spins. The scheme may be used to create generally entangled states with n qubits on the basis of the interactions between neighboring spins. This is very important for demonstrating the role of quantum entanglement in quantum information processing.

We used seventh-order coupling operators to construct a seven-qubit entangling transformation. We have successfully realized the seven-qubit entangling transformation in the context of the modified D-J algorithm. Therefore we have experimentally performed the seventh-order coupling operator. In fact, there is no seventh-order coupling in liquid state NMR systems. Our experimental results show that seven-body interactions can be simulated with such an experimental method. This will be useful in simulating many-body interactions in other quantum systems.

The NMR experimental realization of multi-qubit quantum algorithms is a difficult proposition. In a multi-qubit NMR QC, it is necessary to suppress the interactions coming from the other qubits when realizing the quantum logic gate between two given spins. Our experimental results have demonstrated that the control of multi-qubit’s evolution is successful.

Conclusions.—On the basis of constructing f-dependent phase transformations in the modified D-J quantum algorithm with nth-order coupling operators, we have experimentally tested the modified D-J algorithm for seven qubits and performed seventh-order coupling transformations. This may open a way to experimentally simulate n-body interactions and to realize n-qubit entangling transformations on NMR quantum computers.

Table 1. The transformations Uf and their defintions. $`E^{(A,B,C,\mathrm{})}`$ and $`\sigma _z^{(A,B,C,\mathrm{})}`$ mean $`E^{(A)}E^{(B)}E^{(C)}\mathrm{}`$, and $`\sigma _z^{(A)}\sigma _z^{(B)}\sigma _z^{(C)}\mathrm{}`$, respectively. Ci (i=1,2,3, and 4) and Hj (j=1,2, and 3) are carbon and hydrogen nuclei used in experiments.

| Uf | Defintions |
| --- | --- |
| Constant: |  |
| Uf1 | $`E^{(C^1,C^2,C^3,C^4,H^1,H^2,H^3)}`$ |
| Balanced: |  |
| Uf2 | $`\sigma _z^{(C^2,C^3)}E^{(C^1,C^4,H^1,H^2,H^3)}`$ |
| Uf3 | $`\sigma _z^{(C^1,C^2,C^3,C^4,H^1,H^2,H^3)}`$ |
| Uf4 | $`\frac{1}{2}\left(E^{(C^3,C^4)}+\sigma _z^{(C^3)}E^{(C^4)}+E^{(C^3)}\sigma _z^{(C^4)}\sigma _z^{(C^3,C^4)}\right)\sigma _z^{(C^2)}E^{(C^1,H^1,H^2,H^3)}`$ |
|  | $`\frac{1}{2}\left(E^{(C^2)}\sigma _z^{(C^1)}E^{(H^3)}+E^{(C^2)}\sigma _z^{(C^1,H^3)}+\sigma _z^{(C^2,C^1)}E^{(H^3)}\sigma _z^{(C^2,C^1,H^3)}\right)`$  $`E^{(C^3,C^4,H^1,H^2)}`$ |
|  | $`\frac{1}{2}\left(E^{(C^1,C^2)}\sigma _z^{(C^3)}E^{(C^4)}+E^{(C^1,C^2)}\sigma _z^{(C^3,C^4)}\right)E^{(H^1,H^2,H^3)}`$  +$`\frac{1}{2}\left(\sigma _z^{(C^1,C^2,C^3)}E^{(C^4)}\sigma _z^{(C^1,C^2,C^3,C^4)}\right)E^{(H^1,H^2,H^3)}`$ |
|  | $`\frac{1}{2}\left(E^{(C^1,C^2,C^3)}\sigma _z^{(C^3)}E^{(H^1)}+E^{(C^1,C^2,C^3)}\sigma _z^{(C^4)}\sigma _z^{(H^1)}\right)E^{(H^2,H^3)}`$  +$`\frac{1}{2}\left(\sigma _z^{(C^1,C^2,C^3,C^4)}E^{(H^1)}\sigma _z^{(C^1,C^2,C^3,C^4,H^1)}\right)E^{(H^2,H^3)}`$ |
|  | $`\frac{1}{2}\left(E^{(C^1,C^2,C^3,C^4)}\sigma _z^{(H^2)}E^{(H^2)}+E^{(C^1,C^2,C^3,C^4)}\sigma _z^{(H^1,H^2)}\right)E^{(H^3)}`$  +$`\frac{1}{2}\left(\sigma _z^{(C^1,C^2,C^3,C^4,H^1)}E^{(H^2)}\sigma _z^{(C^1,C^2,C^3,C^4,H^1,H^2)}\right)E^{(H^3)}`$ |
|  | $`\frac{1}{2}\left(E^{(C^4,C^3,H^2,H^1,H^3)}\sigma _z^{(C^1)}E^{(C^2)}+E^{(C^4,C^3,H^2,H^1,H^3)}\sigma _z^{(C^2,C^2)}\right)`$  +$`\frac{1}{2}\left(\sigma _z^{(C^4,C^3,H^2,H^1,H^3,C^1)}E^{(C^2)}\sigma _z^{(C^4,C^3,H^2,H^1,H^3,C^1,C^2)}\right)`$ |

Figure captions
FIG. 1. (a) A quantum network for realizing the seven-qubit entangling transformation $`U_{f9}`$. Refocusing and decoupilng pulses are not included. Vertical bars denote J-coupling gates, which are given by the unitary transformation $`exp\{i\sigma _z^{(k)}\sigma _z^{(l)}\pi /4\}`$ on spins k and l. (b) A quantum circuit for implementing the seven-qubit modified D-J algorithm. A function f is constant if and only if the output state for every qubit is in all the $`|`$0$`>`$ state, otherwise a function is balanced.
FIG. 2. The experimental spectra corresponding to the transformation ($`U_{f1}`$) for the constant function f1 from seven spins. Horizontal axes, relative frequency (ppm); vertical axes, intensity (arbitrary units).
FIG. 3. Same as Fig. 2, but (a), (b), (c), and (d) corresponding to the balanced function transformations $`U_{f2}`$, $`U_{f4}`$, $`U_{f5}`$, and $`U_{f9}`$, respectively.


text:
# Localized Character of 4𝑓 Electrons in CeRhx(x=2,3) and CeNix(x=2,5)

## Abstract

We have measured Ce $`4f`$ spectral weights of extremely $`\alpha `$-like Ce-transition metal intermetallic compounds CeRhx (x=2,3) and CeNix (x=2,5) by using the bulk-sensitive resonant photoemission technique at the Ce $`M_5`$($`3d_{5/2}4f`$)-edge. Unprecedentedly high energy resolution and longer escape depth of photoemitted electron at this photon energy enabled us to distinguish the sharp Kondo resonance tails at the Fermi level, which can be well described by the Gunnarsson-Schönhammer(GS) calculation based on the Anderson Impurity Hamiltonian. On the other hand, the itinerant $`4f`$ band description shows big discrepancies, which implies that Ce $`4f`$ electrons retain localized characters even in extremely $`\alpha `$-like compounds.

Cerium is the first element of the $`4f`$ rare-earth series in the periodic table, and occupies a special place in the condensed matter physics in that its $`4f`$ electron is believed to lie on the borderline between localization and itinerancy. Its occupied $`4f`$ orbital is more extended than those of heavier rare earths, and it is generally believed that an appropriate description of the interaction between the $`4f`$ state and the conduction bands is essential to understand the physics of cerium metal and cerium-based compounds. The famous ‘$`\gamma \alpha `$’ phase transition in cerium metal is a case in point. This isostructural transition is associated with a large volume change ($`15\%`$) and loss of magnetism, and although it has been investigated for more than 50 years the nature of phase transition still remains controversial. The early “promotional model”promotion  where one Ce $`4f`$ electron is presumed to go into the $`5d6s`$ conduction band in the $`\alpha `$ phase was not supported by many experiments, and two other models based on quite different starting points have emerged.

One is the Mott transition model advocated by B. JohanssonJohan , which supposes that Ce $`4f`$ electron is localized and non-bonding in the $`\gamma `$ phase, but becomes itinerant and forms a $`4f`$ band in the small volume $`\alpha `$ phase. The recent calculation on the ground state properties of Ce metal based on the self-interaction corrected local (spin) density approximation (SIC-L(S)DA) seems to support this ideaSIC , and even the phase diagram has been calculated PRLJOHAN . The other model is the Kondo volume collapse modelallen ; KVC , which proposes that $`4f`$ electron is localized in both $`\gamma `$ and $`\alpha `$ phases and the phase transition is caused by the change in the conduction electron screening of the $`4f`$ electron. In this model the Anderson impurity hamiltonian is used to describe both spectroscopic and thermodynamic propertiesGunn ; Baer , and the ‘$`\gamma \alpha `$’ phase transition was explained as due to the variation of hybridization strength between $`4f`$ and conduction statesallen . Hence quite distinct pictures on the electronic structure of $`\alpha `$-Ce have emerged from these two models.

These contrasting views on the nature of Ce $`4f`$ electron, i.e. “localized” vs “itinerant”, extend to the understanding of electronic structures of Ce compounds. For example, when cerium alloys with transition metal(TM) element to form intermetallic compounds, the hybridization between the $`4f`$ state and the $`d`$ state of TM can be much larger than the corresponding hybridization in Ce metalLars ; Lukas . In these so-called extremely $`\alpha `$-like Ce-TM compounds, it was suggested that the itinerant $`4f`$ picture forming a narrow band is rather proper, and that this itinerant description makes correct predictions on the equilibrium lattice constant and magnetic moment in agreement with experiments for such compounds as CeFe2, CeRhx (x=2,3), and CeNix (x=2,5)cetmb ; ceni . On the other hand, these compounds have also been analyzed within the Anderson impurity modelalp .

Photoelectron spectroscopy directly probes the electronic structure (single-particle excitation spectrum in the many-body description) of solids, and can in principle distinguish between these two contrasting pictures. Indeed for CeRh3, it was claimed that photoemission and inverse photoemission spectra are consistent with the $`4f`$ band pictureLukas ; Kaindl . But this interpretation was challenged laterMalterre , while many other Ce-TM compound photoemission data had been successfully interpreted within the Anderson impurity modelalp . One important factor contributing to this controversy is the fact that most high-resolution photoemission experiments on Ce compounds so far have been performed with low energy photons ($`h\nu `$ 150 eV), which makes the spectra quite surface-sensitiveesc\_depth . Since the coordination number becomes smaller at the surface, the hybridization of Ce 4$`f`$ states with TM $`d`$ levels is reduced, favoring localized $`4f`$ electron pictureDuo . Therefore, to understand the bulk electronic structures it is necessary to separate out the surface contribution from the bulk, but there are many uncertainties and ambiguities in this procedureceir2 . Hence it is desirable to obtain bulk-sensitive $`4f`$ spectra from direct experiments to resolve this controversy.

In this Letter, we report such study of the bulk-sensitive $`4f`$ spectral weights in extremely $`\alpha `$-like Ce-TM intermetallic compounds CeRhx (x=2,3) and CeNix (x=2,5), which are believed to be most likely to form itinerant $`4f`$ band among Ce compounds. Such bulk-sensitive high-resolution photoemission experiments were made possible in a recently developed synchrotron radiation beamlineSaitoh , where high energy photons are incident to utilize the longer escape depth of the emitted photoelectrons. Since the photoionization cross section of Ce $`4f`$ electron is usually much less than those of TM $`d`$ electrons, we used the resonance photoemission (RPES) technique at the Ce $`3d`$-edge to obtain the partial $`4f`$ spectral weights, where the $`4f`$ emission is enhanced relative to other conduction electron emissions by the process

$$3d^{10}4f^1+\mathrm{}\omega 3d^94f^23d^{10}4f^0+photoelectron$$

Similar resonance photoemission technique has been extensively used at the Ce $`4d`$-edge to obtain $`4f`$ spectral weights of many Ce compoundsalp . The difference between RPES at these two edges is that the kinetic energy of the valence photoelectron is $``$ 880 eV at the Ce $`3d`$-edge, whereas it is $``$ 120 eV at the $`4d`$-edge. Hence the escape depth of photoemitted electron at the $`M_5`$-edge is much longer than $`4d`$ RPES, and the spectra becomes bulk sensitive with less than $``$ 15 % of total weights contributing from the surface regionesc\_depth . This technique has proven to be effective in elucidating bulk electronic structures of several Ce compoundsSekiyama ; Iwasaki .

All samples of CeRh2, CeRh3, CeNi2 and CeNi5 were polycrystalline made by argon arc-melting followed by annealing, and their crystal structures were checked by x-ray diffraction. The Ce $`3d4f`$ RPES and x-ray absorption spectroscopy (XAS) measurements at the Ce $`M_{4,5}`$ edge were performed in the beamline BL25SU of SPring-8 in Japan. The energy resolution of the photon source around Ce $`M_{4,5}`$ edge was better than 80 meV (Full width at half maximum : FWHM) and the overall experimental resolution $``$ 100 meV FWHM was obtained by SCIENTA SES200 electron analyzer. The pressure in the vacuum chamber was better than $`4\times 10^{10}`$ Torr during the measurements. The data were taken at 20 K and temperature was controlled by closed-cycle He cryostat. Sample surfaces were cleaned by filing with a diamond file in situ and we checked the cleanliness of the surface by monitoring O 1$`s`$ level. The $`E_\mathrm{F}`$ of the sample was referred to that of surface-cleaned Pd metal.

Figure 1 shows the x-ray absorption spectra of CeNix (x= 2, 5) at the Ce $`M_5`$ edge corresponding to the transition $`3d_{5/2}4f`$. The lineshape of the main peak structure near $`h\nu `$ = 882.3 eV is primarily determined by the multiplet structures of the $`\underset{¯}{3d}f^2`$ electronic configuration, where the underline represents a holeJo88 . The slight change of this lineshape and the satellite structure near $``$885eV can be understood as the effect of hybridization between Ce $`4f`$ electron and the valence band within Anderson impurity model Fuggle83 ; jnj . In the inset, we show the photoemission spectra of CeNi5 taken at photon energy below this edge ($`h\nu `$ = 870 eV; off-resonance) and very close to the maximum ($`h\nu `$ = 881.9 eV; on-resonance). We can see the drastic change of spectral shapes due to the much enhanced Ce $`4f`$ emissions on resonance. We then extract the bulk-sensitive $`4f`$ spectral weights of each compound by subtracting off-resonance data from the on-resonance data. In this process, we use the on-resonance spectra at slightly lower ($``$ 0.4 eV) incident photon energy than the $`M_5`$ maximum peak of XAS, since the spectra taken at the $`M_5`$ maximum peak position are often found to be contaminated by incoherent Auger emissionsCho .

The experimental bulk-sensitive $`4f`$ spectral weights of CeNi2 and CeNi5 thus obtained are shown as black dots in Figure 2. Previously reported high resolution ($`\mathrm{\Delta }`$$``$ 50 meV) $`4d4f`$ resonant photoemissionPurdie  observed the $`4f`$-driven spectral feature less clear due to the dominant TM $`3d`$ emission. However, present work evidently shows the $`4f`$-driven peak at the Fermi level in both Ce-Ni compounds. To determine whether “localized” or “itinerant” picture is more appropriate for these $`4f`$ spectral weights, we plot and compare with both the Ce 4$`f`$ density-of-states (DOS) from linear muffin-tin orbital (LMTO) calculations with local density approximation (thin solid line)Lukas , and the Gunnarsson Schönhammer (GS) calculation fit (thick solid line) based on the Anderson single impurity modelGunn . The one-electron $`4f`$ DOS were taken from the published band structure calculationsLukas , which were convoluted with Lorentzian broadening in the form of $`\alpha |\omega \omega _0|`$ and the experimental resolution of 100 meV. For the GS calculations the lowest order $`f^0`$, $`f^1`$, $`f^2`$, and the second-order $`f^0`$ states are employed as basis states, and the spin-orbit splitting of the 4$`f`$ level is included. When GS calculation is executed, it is known to be quite essential to employ realistic $`\mathrm{V}^2(ϵ)`$ in order to fully interpret experimental spectra and fit the thermodynamic quantities Yang . Hence we used the $`3d4f`$ off-resonance spectrum for the valence band shape to be hybridized with Ce 4$`f`$ state.

From these comparisons, we can see that the GS calculations provide quite good fits for the experimental Ce $`4f`$ spectral weights for both CeNi2 and CeNi5. Their resulting parameter values are presented in Table 1 along with the Kondo temperature $`T_K`$, the $`4f`$ electron occupation number $`n_f`$, the magnetic susceptibilities at $`T`$ = 0, $`\chi _m(0)`$ deduced from these parameter values and the experimentally measured $`\chi _m^{}(0)`$ susc . We find that $`T_K`$ increases and $`n_f`$ becomes smaller as the Ni content is increased, which is consistent with the findings of XAS and other spectroscopic investigationsFuggle83 , and can be attributed to the shift of the Ni $`3d`$ valence band toward to the Fermi level at high Ni concentrationPurdie . We also find that the $`\chi _m(0)`$ deduced from GS calculation gives very close values to measured ones for both Ce-Ni compounds.

On the other hand, the band structure calculation gives rather poor agreement with the experimental data for both compounds, especially in CeNi5. The calculation does not reproduce the peak near the Fermi level properly, and the predicted strongest peak around 1 eV from the Fermi level is absent in the experimental data. This discrepancy is not due to the particular calculation method or misplacement of the Fermi level, since more recent band calculation from other group (dot-dashed line in the figure) also shows similar discrepancyharima . For the cases of CeNi2, the band calculations reproduce the peak at the Fermi level properly, but the features between 1-3 eV from the Fermi level shows appreciable discrepancy. These disagreements of band descriptions imply that the correlation between the $`4f`$ electrons should not be neglected in these CeNi compounds, even in the extremely $`\alpha `$-like compound CeNi5.

The same phenomena happen in CeRhx (x=2,3) compounds, as can be seen in Figure 3. In this figure, the experimental bulk-sensitive $`4f`$ spectral weights Expt  (dots) are compared with the one-electron band structure calculation (thin solid line) and the fit of the GS calculation (thick solid line). In both CeRh2 and CeRh3 the experimental data show a large peak near the Fermi level reminiscent of the Kondo tail, which can be well described by the GS calculation. However, the band structure calculations done by two independent groupsLukas ; harima  completely miss this feature in CeRh3, and predict instead a strong peak near 2 eV from $`E_\mathrm{F}`$, which is absent in the experimental data. Even in the case of CeRh2, the band structure correctly predicts a peak near $`E_\mathrm{F}`$, but again DOS below 2 eV from $`E_\mathrm{F}`$ shows substantial disagreement. On the other hand, GS calculations give good general agreements in both Ce-Rh compounds, although some discrepancy in intensity around 1 eV from $`E_\mathrm{F}`$ is seen in CeRh2. Such disagreement seems to be commonly observed in Laves-phase CeTM2 compoundsjnj , and its origin is unknown at present. We list the parameter values of GS fitting for CeRh2 and CeRh3 in Table 1 along with their $`T_K`$, $`n_f`$, $`\chi _m(0)`$ and $`\chi _m^{}(0)`$. We find that $`\chi _m(0)`$ is in good agreement with $`\chi _m^{}(0)`$ in both Ce-Rh compounds as in Ce-Ni case.

It may not be surprising that the band calculation does rather poorly in describing photoemission spectra although it can correctly predict volume anomaly and magnetic moment, since the local density approximation is strictly valid only for the ground state. However many physical properties such as specific heat depend on the excitation spectrum, and the fact that itinerant $`4f`$ band picture fails to describe the single-particle excitation such as photoemission implies that it will not be able to understand many physical properties of the system. On the other hand, Anderson impurity model gives consistent description of both $`4f`$ spectral weights and thermodynamic properties with one set of parameter values, as seen above in Figs. 2-3 and Table 1. This shows that electron correlation effect is important even for these extremely $`\alpha `$-like Ce compounds, and that the localized $`4f`$ picture may be a better starting point than the itinerant band picture to understand their physical properties.

In summary, the bulk-sensitive Ce $`4f`$ spectral weights obtained by $`3d4f`$ RPES of CeNix (x=2, 5) and CeRhx (x=2, 3) show remarkably enhanced the $`f^1`$ final state peak near the Fermi level unlike those of $`4d4f`$ RPES. The Gunnarsson Schönhammer calculations based on the Anderson single impurity model fit very well the experimental Ce 4$`f`$ spectral weights, and its resulting parameter values are consistent with other spectroscopic and thermodynamic data. However, one-electron band calculations fail to give plausible descriptions. This implies that the $`4f`$ states even in extremely $`\alpha `$-like CeRh2, CeRh3, and CeNi5 still retain ‘localized’ $`4f`$ character, at least for the excitation spectra.

This work is supported by the Korean Science and Engineering Foundation through the Center for Strongly Correlated Materials Research at Seoul National University. The experiments were performed under the approval of the Japan Synchrotron Radiation Research Institute. We thank Prof. Harima for sending band calculation results prior to publication.


text:
# On the (non)existence of states on orthogonally closed subspaces in an inner product space

## 1. Introduction

Let $`S`$ be a real or complex separable inner product space and let $`,`$ denote the inner product of $`S`$. Let us denote by $`F(S)`$ the set of all orthogonally closed subspaces of $`S`$. A subspace $`M`$ of $`S`$ is in $`F(S)`$ if $`M=M^{}`$, where $`M^{}=\{xS:x,y=0\text{ for all }yM\}`$. It turns out that if we understand $`F(S)`$ with the ordering given by the inclusion relation and with orthocomplementation relation $`MM^{}`$ as defined above, then $`F(S)`$ becomes a complete orthocomplemented lattice. However, $`F(S)`$ does not have to be orthomodular. In fact, Amemiya and Araki  proved the following algebraic criterion for the (topological) completeness of an inner product space $`S`$: an inner product space $`S`$ is complete if and only if $`F(S)`$ is orthomodular.

Let us now turn to measure-theoretic criteria for the completeness of $`S`$. The following result by Hamhalter and Pták  initiated a series of interesting measure theoretic characterizations for the completeness of an inner product space $`S`$ .

###### Theorem 1.1.

An inner product space $`S`$ is complete if and only if $`F(S)`$ possesses a $`\sigma `$-additive state.

In 1988 , Pták asked whether $`S`$ has to be complete if $`F(S)`$ possesses a finitely additive state. Recently, Dvurečenskij and Pták  proved that if $`S`$ is an incomplete inner product space, then the assumption that there is a finitely additive state on $`F(S)`$ implies that the range of this state has to be the entire interval $`[0,1]`$. In this note we show that an inner product space $`S`$ is complete if, and only if, there exists $`u\overline{S}`$ such that $`s_u`$ defines a state on $`F(S)`$, where by $`\overline{S}`$ is denoted the completion of $`S`$. Here, for any vector $`uS`$ with $`u=1`$, by $`s_u`$ is meant the “Gleason” assignment defined by

$`s_u:F(S)`$ $`[0,1]`$
$`M`$ $`P_{\overline{M}}u,u.`$
Before we launch on the proof proper, let us summarize the “state of the art” of the state problem for $`F(S)`$. If there are states on $`F(S)`$ then there are pure states on $`F(S)`$ (Krein–Milman). But in view of the previous two facts these pure states must be rather bizarre. Thus, a conjecture remains that for an incomplete space $`S`$ the lattice $`F(S)`$ is stateless.

## 2. Results

Let $`S`$ be a separable inner product space and let $`\overline{S}`$ be its completion. In this section we mainly prove the result formulated in the introduction.

###### Theorem 2.1.

A separable inner product space $`S`$ is complete if, and only if, there exists $`u\overline{S}`$ such that

$$s_u:MP_{\overline{M}}u,u$$

defines a state on $`F(S)`$.

###### Proof.

If $`S`$ is complete then, obviously, for every $`uS=\overline{S}`$, $`s_u`$ is a ($`\sigma `$additive) state on $`F(S)`$ ($`F(S)=L(S)`$ and this follows from Gleason’s theorem).

For the second implication, suppose that there exists a vector $`u\overline{S}`$ such that $`s_u`$ is a state on $`F(S)`$. We divide the proof into auxiliary results. We believe that they could be of certain importance in their own right.

###### Claim 1.

Suppose that there exists $`uS`$ such that

$$s_u:MP_{\overline{M}}u,u$$

defines a state on $`F(s)`$. Then for every unit vector $`vS`$, $`s_v`$ defines a state on $`F(S)`$.

###### Proof.

Let $`\stackrel{~}{S}`$ be a subspace of $`\overline{S}`$ generated by $`s`$ and $`u`$. Let $`v(u)`$ be a unit vector in $`S`$ and put $`P=[u]+[v]`$. Then $`\stackrel{~}{S}=PP^{}`$. Set $`\stackrel{~}{w}=vv,uu`$ and let $`w=\frac{\stackrel{~}{w}}{\stackrel{~}{w}}`$. Similarly, let $`\stackrel{~}{z}=uu,vv`$ and put $`z=\frac{\stackrel{~}{z}}{\stackrel{~}{z}}`$. Then $`P=[v][z]=[u][w]`$. Define the map

$`T:\stackrel{~}{S}`$ $`\stackrel{~}{S}`$
$`PP^{}`$ $`\stackrel{~}{S}`$
$`p+p^{}=\alpha v+\beta z+p^{}`$ $`\alpha u+\beta w+p^{}.`$
$`T`$ is a unitary operator on $`\stackrel{~}{S}`$, that is $`T`$ is a bijective linear operator satisfying

$$x,y=Tx,Ty$$

for all $`x,y\stackrel{~}{S}`$.

By the continuity of $`T`$ we can extend it over $`\overline{S}`$. With a harmless abuse of notation let us denote the extension again by $`T`$. We now show that if $`A`$ is a subspace of $`S`$, then $`\overline{TA}=T\overline{A}`$. Since $`T`$ is continuous it follows immediately that $`T\overline{A}\overline{TA}`$. Let $`x\overline{TA}`$. Then $`x=lim_i\mathrm{}x_i`$ where $`x_iTA`$ for all $`i`$. Let $`y_iA`$ be such that $`Ty_i=x_i`$. Then we have

$`x_ix_j^2`$ $`=Ty_iTy_j,Ty_iTy_j`$
$`=T(y_iy_j),T(y_iy_j)`$
$`=y_iy_j,y_iy_j`$
$`=y_iy_j^2.`$
This implies that $`\{y_i\}`$ is Cauchy and therefore it converges to some $`y\overline{A}`$. That $`Ty=x`$ follows again by the continuity of $`T`$.

We now show that for any $`AF(S)`$, we have

$$P_{\overline{A}}v^2=P_{\overline{TA}}u^2.$$

Let $`\{a_i\}A`$ be an ONB of $`\overline{A}`$. Then $`\{Ta_i\}`$ is an ONB of $`T\overline{A}`$ ($`=\overline{TA}`$) in $`TA`$. We then have

$`a_i`$ $`=\alpha _iv+\beta _iz+p_i^{}\text{and therefore}`$
$`Ta_i`$ $`=\alpha _iu+\beta _iw+p_i^{}.`$
This implies that

$`P_{\overline{A}}v^2`$ $`={\displaystyle |a_i,v|^2}`$
$`={\displaystyle |\alpha _i|^2}`$
$`={\displaystyle |Ta_i,u|^2}`$
$`=P_{\overline{TA}}u^2.`$
Thus, for any $`AF(S)`$, $`s_v(A)=P_{\overline{A}}v^2=P_{\overline{TA}}u^2=s_u(TA)`$, and therefore $`s_v`$ does indeed define a state on $`F(S)`$. ∎

###### Claim 2.

Suppose that, for each $`uS`$, $`s_u`$ defines a state on $`F(S)`$. Then for every unit vector $`v\overline{S}`$, $`s_v`$ defines a state on $`F(S)`$.

###### Proof.

Let $`v\overline{S}S`$. There exists a sequence $`\{v_i\}S`$ such that $`v=lim_i\mathrm{}v_i`$. For any $`AF(S)`$,

$`P_{\overline{A}}v`$ $`=P_{\overline{A}}\underset{i\mathrm{}}{lim}v_i`$
$`=\underset{i\mathrm{}}{lim}P_{\overline{A}}v_i`$
and therefore

$$s_v(A)=\underset{i\mathrm{}}{lim}s_{v_i}(A).$$

It is then not difficult to check that $`s_v`$ defines a state on $`F(S)`$ (pointwise limits of finitely additive states are finitely additive states). ∎

###### Claim 3.

Let for any $`v\overline{S}`$ $`s_v`$ defines a state on $`F(S)`$. Let $`M`$ be a closed subspace of $`S`$. Then

$$MF(S)\text{ if, and only if, }\overline{M^_S}=\overline{M}^{_{\overline{S}}}.$$

###### Proof.

Let $`MF(S)`$. We need to show that $`\overline{M^_S}=\overline{M}^{_{\overline{S}}}`$. It is sufficient to prove that $`\overline{M^_S}\overline{M}^{_{\overline{S}}}`$. Let $`\{n_i:iI_M^{}\}`$ be an orthonormal basis (ONB) in $`M^_S`$ of $`\overline{M^_S}`$, and let $`\stackrel{~}{x}\overline{M}^{_{\overline{S}}}`$ ($`\stackrel{~}{x}0`$) be arbitrary. Put $`x=\frac{\stackrel{~}{x}}{\stackrel{~}{x}}`$. Consider the state $`s_x`$ on $`F(S)`$.

$`1=s_x(S)`$ $`=s_x(MM^_S)`$
$`=s_x(M)+s_x(M^_S)`$
$`=s_x(M^_S)\text{since }xM`$
$`={\displaystyle \underset{iI_M^{}}{}}|x,n_i|^2.`$
This implies that for all $`\stackrel{~}{x}\overline{M}^{_{\overline{S}}}`$,

$$\stackrel{~}{x}^2=\underset{iI_M^{}}{}|\stackrel{~}{x},n_i|^2.$$

Therefore it follows, by Parseval’s identity, that $`\{n_i:iI_M^{}\}`$ is an ONB of $`\overline{M}^{_{\overline{S}}}`$ and hence $`\overline{M^_S}=\overline{M}^{_{\overline{S}}}`$.
Now we prove the converse. Suppose that $`\overline{M^_S}=\overline{M}^{_{\overline{S}}}`$. To reach a contradiction, assume that $`MF(S)`$. There exists $`vM^{_S_S}M`$ such that $`vM^_S`$ and $`vM`$. This implies that $`v\overline{M^_S}`$ and hence $`v\overline{M}^{_{\overline{S}}_{\overline{S}}}=\overline{M}`$. But this would imply that $`v\overline{M}S=M`$, since $`M`$ is closed in $`S`$. This is the required contradiction. ∎

###### Claim 4.

Suppose that for every $`uS`$ the mapping

$$MP_{\overline{M}}u,u$$

defines a state on $`F(S)`$. Let $`MF(S)`$ and let $`\{x_i\}`$ be any maximal orthonormal system (MONS) in $`M`$. Then $`M=\{x_i\}^{_S_S}`$.

###### Proof.

Let $`\{m_i\}M`$ be an ONB of $`\overline{M}`$ and $`\{n_i\}M^_S`$ be an ONB of $`\overline{M^_S}=\overline{M}^{_{\overline{S}}}`$. Then $`\{x_i\}\{n_i\}`$ is a MONS of $`S`$. This implies that

$`MM^_S`$
$`=`$ $`[m_i]{\displaystyle }[n_i]`$
$`=`$ $`S`$
$`=`$ $`[x_i]{\displaystyle }[n_i]`$
$`=`$ $`\{x_i\}^{_S_S}M^_S.`$
Certainly, we have $`\{x_i\}^{_S_S}M`$. Take any unit vector $`y\overline{M}`$ and consider the state $`s_y`$. We have

$`1=s_y(S)`$ $`=s_y(\{x_i\}^{_S_S}M^_S)`$
$`=s_y(\{x_i\}^{_S_S})`$
$`=P_{\overline{\{x_i\}^{_S_S}}}y.`$
This implies that $`y\overline{\{x_i\}^{_S_S}}`$ and therefore

$$\overline{M}=\overline{\{x_i\}^{_S_S}}$$

which yields

$$M=\{x_i\}^{_S_S}.$$

###### Claim 5.

$`F(S)`$ is orthomodular.

###### Proof.

Let $`AB`$ be in $`F(S)`$. Let $`\{a_i\}A`$ be an ONB of $`\overline{A}`$. Extend $`\{a_i\}`$ to a MONS $`\{a_i\}\{b_i\}`$ of $`B`$. It is not difficult to see that $`\{b_i\}`$ is a MONS in $`A^_SB`$ and that therefore

$`A(A^_SB)`$ $`=\{a_i\}^{_S_S}\{b_i\}^{_S_S}`$
$`=[a_i]{\displaystyle }[bi]`$
$`=B`$
This completes the proof of Theorem 2.1. ∎


text:
# Bicocca-FT-03-1January 2003hep-ph/0301003 HEAVY FLAVOUR PRODUCTION 11footnote 1Invited review talk at the First International Workshop on Frontier Science, “Charm, Beauty and CP”, October 6-11, 2002, INFN Laboratory, Frascati, Italy.

## 1 Introduction

The phenomenology of Heavy flavour production attracts considerable theoretical and experimental interest.

The theoretical framework for the description of heavy flavour production is the QCD improved parton model. Besides the well-established NLO corrections to the inclusive production of heavy quark in hadron-hadron, hadron-photon, and photon-photon collisions, much theoretical work has been done in the resummation of contributions enhanced in certain regions of phase space: the Sudakov region, the large transverse momentum region and the small-$`x`$ region.

The theoretical effort involved is justified by the large variety of applications that heavy quark production physics has, in top, bottom and charm production. Besides the need of modeling these processes, heavy quark production is an important benchmark for testing QCD and parton model ideas, due to the relative complexity of the production process, the large range of masses available, and the existence of different production environments, like $`e^+e^{}`$ annihilation, hadron-hadron, photon-hadron and photon-photon collisions. Although the order of magnitude of the total cross sections, and the shape of differential distribution is reasonably predicted, in some areas large discrepancy are present, especially for $`b`$ production.

## 2 Total cross section for top and bottom

Top production has been a most remarkable success of the theoretical model. The measured cross section has been found in good agreement with theoretical calculations, as shown in fig. 1.

Resummation of soft gluon effects reduces the theoretical uncertainty in the cross section, pushing it toward the high side of the theoretical band. It remains, however, inside the theoretical band of the fixed order calculation, thus showing consistency with the estimated error.

Recently, the HERA-B experiment has provided a new measurement of the $`b\overline{b}`$ total cross section. Their result is in good agreement with previous findings. More details on this measurement have been given in Saxon’s talk. Here I will only make some remarks on the theoretical aspects. This experiment is sensitive to the moderate transverse momentum region, where the bulk of the total cross section is concentrated. Since the production is (in a certain sense) close to threshold, resummation of Sudakov effects is important also in this case, and brings about a considerable reduction of the theoretical uncertainty. The HERA-b result is compatible with the central value prediction, with the $`b`$ pole mass around $`4.75`$ GeV. Higher precision may constrain further the $`b`$ quark mass.

## 3 Differential distributions

The Tevatron has had a longstanding disagreement with QCD in the $`b`$ transverse momentum spectrum. A recent publication of the $`B^+`$ differential cross section by CDF has quantified the disagreement as a factor of $`2.9\pm 0.2\pm 0.4`$ in the ratio of the measured cross section over the theoretical prediction. This discrepancy has been present since a long time, and it has been observed both in CDF and D0. Some authors have argued that the discrepancy could be interpreted as a signal for Supersimmetry.

Because of the large theoretical uncertainties, this discrepancy has been often downplayed. In fact, several effects may conspire to raise the $`b`$ cross section to an appropriate value: small-$`x`$ effects, threshold effects and resummation of large $`\mathrm{log}p_\mathrm{T}`$. It is not however clear whether these effect can be added up without overcounting. Furthermore, they are all higher order effects, and thus should not push the cross section too far out of the theoretical band, which includes estimates of unknown higher order effects.

Recently, a small-$`x`$ formalism has been implemented in a Monte Carlo program (the CASCADE Monte Carlo), and it has been claimed that this programs correctly predicts the $`b`$ spectrum at the Tevatron. Although encouraging, this result should be regarded with a word of caution. The formalism involved only accounts for leading small $`x`$ effects, and does not correct for the lack of leading terms, that are known to be important for heavy flavour production at the Tevatron regime. Experience with other contexts where resummation techniques have been applied has taught us that it is not difficult to overestimate the importance of resummation effects, and much study is needed to reliably assess their importance.

It has been observed since some time that an improper understanding of fragmentation effects may be one of the causes of the Tevatron discrepancy. This possibility stems from the fact that $`b`$ quark cross sections are in reasonable agreement with the Tevatron measurements of the $`B`$ meson spectrum, while the cross section obtained by applying a standard fragmentation function of the Peterson form with $`ϵ=0.006`$ to the quark cross section yields too soft a spectrum. It was suggested to study $`b`$ quark jets rather than $`B`$ meson’s distributions. In fact, the jet momentum should be less sensitive to fragmentation effects than the hadron momentum. A D0 study  has demonstrated that by considering $`b`$ jets instead of $`B`$ hadrons the agreement between theory and data improves considerably.

It was recently shown that an accurate assessment of fragmentation effects brings about a reduction of the discrepancy from the factor of 2.9 quoted by CDF to a factor of 1.7. This remarkable reduction is essentially due to recent progress in fragmentation function measurements by LEP experiments and the SLD (the current status of fragmentation measurements has been reviewed in Boccali’s talk), and by a particular method for extracting the relevant information about non-perturbative fragmentation effects from the $`e^+e^{}`$ data. Here I will not enter in the details of the method, that have been described in. I will instead try to give an overall illustration of the main features of the method. First of all, strictly speaking, the description of fragmentation effects in terms of a fragmentation function (i.e., a probability distribution for an initial quark to hadronize into a hadron with a given fraction of its momentum) is only valid at very large transverse momenta. One could then extract the fragmentation function from LEP data, and use it in high $`p_\mathrm{T}`$ $`B`$ production at the Tevatron. Unfortunately, the regime of large transverse momenta is not quite reached at the Tevatron. For example, the differential cross section $`d\sigma /dp_\mathrm{T}^2dy`$ at the Tevatron, for $`p_\mathrm{T}=10,y=0`$, computed at the NLO level including mass effects is $`12.1\mathrm{nb}/\mathrm{GeV}^2`$, while in the massless approximation (i.e., neglecting terms suppressed as powers of $`m/p_\mathrm{T}`$) is $`1.78\mathrm{nb}/\mathrm{GeV}^2`$. At $`p_\mathrm{T}=20`$ we have $`0.372\mathrm{nb}/\mathrm{GeV}^2`$ for the full massive, and $`0.220\mathrm{nb}/\mathrm{GeV}^2`$ for the massless limit, which starts to approach the asymptotic value. As a rule of thumb, the massless approximation starts to approach the massive one around $`p_\mathrm{T}5m`$222This elementary fact has been known for more than five years, although, surprisingly enough, some authors prefer to ignore it even now.. It does therefore make no sense to use any massless approach for $`p_\mathrm{T}<5m`$. In earlier work on heavy quark production at large transverse momentum, this fact went unnoticed, since large higher order terms (i.e. beyond the NLO level) in the fragmentation function approach accidentally compensated for the lack of mass terms, thus giving the impression that the massless approach is good down to $`p_\mathrm{T}2m`$.

In order to perform a calculation that is reliable in both the low and the high transverse momentum regime, we have thus to merge the massive NLO calculation with the fragmentation function approach. The merging point must therefore be around $`pt5m`$. A summary of the theoretical tools that have lead to the matched (so called FONLL) approach are summarised as follows:

* Single inclusive particle production in hadronic collisions. Single hadron production are described in term of NLO single parton cross section convoluted with a NLL fragmentation function;
* Heavy quark Fragmentation Function; a method for the computation of the heavy quark fragmentation function at all orders in perturbation theory is developed, and applied at NLL. Several applications in $`e^+e^{}`$ physics have appeared .
* Single inclusive heavy quark production at large $`p_T`$; item 1 and 2 are combined to give a NLL resummation of transverse momentum logarithms in heavy quark production;
* FONLL calculation of single inclusive heavy quark production; item 3 is merged without overcounting with standard NLO calculations. This procedure has been implemented both in hadroproduction and in photoproduction.

A summary of comparison of the FONLL calculation with data is given in fig. 2. More details on the CDF measurement have been given in Saxon’s talk. The comparison with D0 data (still preliminary) shows very good agreement, compared to the discrepancy of a factor of order 3 found in the D0 publication.

## 4 Conclusions

The theory of heavy flavour production seems to give a good qualitative description of the available data. In the case of top production, the comparison between theory and experiment is satisfactory also at a quantitative level.

Recent progress has taken place in the field of $`b`$ hadroproduction. The HERA-b experiment has provided a cross section for $`b`$ production at relatively low CM energy. Some progress in understanding the role of fragmentation has considerably reduced the longstanding problem of the $`b`$ momentum spectrum at the Tevatron.

Major problems do remain in the (perhaps less developed) areas of bottom production in $`\gamma \gamma `$ and $`\gamma p`$ collisions. Discussion of these problems were reported in Saxon’s and Achard’s talk in this conference. In both contexts, while charm production seems to be reasonably well described by QCD, there is an excess of bottom production, which seems to be far out of the theoretical uncertainty band. These problems have been around for sometimes now. On the positive side, the recent Zeus measurements presented in seem to show a smaller discrepancy than previously found.


text:
# Site-averaging in the integral equation theory of interaction site models of macromolecular fluids: An exact approach

## Abstract

A simple ”trick” is proposed, which allows to perform exactly the site-averaging procedure required when developing integral equation theories of interaction site models of macromolecular fluids. It shows that no approximation is involved when the number of Ornstein-Zernike equations coupling the site-site correlation functions is reduced to one. Its potential practical interest for future theoretical developments is illustrated with a rederivation of the so-called molecular closures.

In the recent years, the application of liquid state integral equation methods simpleliquids  to soft matter systems allowed significant advances in our understanding of their properties. One of the most prominent developments in this field is the formulation of the Polymer Reference Interaction Site Model (PRISM), extending to macromolecular systems the Reference Interaction Site Model (RISM) of Chandler and Andersen.chandler  Mostly applied to polymeric fluids,PRISM  it has recently been considered to study fluids of platelet-like colloids.harcoshan01el

It is usually derived from the RISM theory as follows. Consider a one-component fluid with molecules made of $`N`$ identical sites, i.e. the interaction potentials between any pair of sites on different molecules are the same. These sites are in general non-equivalent (except those related by obvious symmetries) and, at the pair level, the structure of the fluid has thus to be characterized by a matrix of $`N\times N`$ site-site total correlation functions $`h_{ij}(r)`$, where indices $`i`$ and $`j`$ refer to types of sites on different molecules. The RISM approach relies on the generalized Ornstein-Zernike matrix equation

$$h_{ij}(r)=\underset{k,l=1}{\overset{N}{}}\omega _{ik}c_{kl}[\omega _{lj}+\rho h_{lj}](r),$$
(1)
where $`\rho `$ is the molecular number density and $``$ denotes convolution integrals. $`c_{ij}(r)`$ is the direct correlation function between sites of types $`i`$ and $`j`$ on different molecules, and $`\omega _{ij}(r)`$ the intramolecular distribution function of sites of types $`i`$ and $`j`$. To solve Eq. (1), it has to be supplemented by some appropriate closure. In the case of hard-sphere sites of diameter $`d`$, it can be the Percus-Yevick approximation $`h_{ij}(r)=1`$ if $`r<d`$, $`c_{ij}(r)=0`$ if $`r>d`$. simpleliquids ; chaand72jcp

PRISM is obtained by making the simplifying assumption that all $`N`$ sites are equivalent. This is true for ring molecules for instance, but it amounts to a neglect of end effects for linear molecules or of edge effects for platelets. Then, using $`h_{ij}(r)h(r)`$ and $`c_{ij}(r)c(r)`$ for all $`i,j`$’s, one finds that Eq. (1) reduces to the single scalar equation

$$h(r)=\omega c[\omega +\rho Nh](r),$$
(2)
with

$$\omega (r)=\frac{1}{N}\underset{i,j=1}{\overset{N}{}}\omega _{ij}(r).$$
(3)
$`\omega (r)`$ is the total intramolecular distribution function. Using a perturbation theory approach, Curro and Schweizer cursch87jcp  have shown that the best choices for $`h(r)`$ and $`c(r)`$ are the site averaged values,

$$h(r)=\frac{1}{N^2}\underset{i,j=1}{\overset{N}{}}h_{ij}(r)$$
(4)
and similarly for $`c(r)`$, thus demonstrating that PRISM involves a pre-averaging of chain end (or platelet edge) effects and evidencing the practical relevance of the theory, since the doubly summed quantity of Eq. (4), to which it gives access, appears naturally in the calculation of the scattering properties or of the thermodynamics of the system.

In the present Note, I want to put forward a “trick” for the derivation of PRISM from RISM equations, showing that the reduction of the $`N\times N`$ matrix equations of the latter to the scalar equation of the former can in fact be done without invoking any approximation.

The basic idea of this derivation is that, if all sites on a molecule are identical in term of their interaction potential, then there is a permutation symmetry between them. To take this symmetry into account, one can artificially decompose each molecule into two objects: a backbone made of $`N`$ sites, labelled $`1`$ to $`N`$, in which are embedded the geometry and the intramolecular interactions of the original molecule, and a set of $`N`$ identical “atoms”, labelled $`\widehat{1}`$ to $`\widehat{N}`$, carrying the intermolecular interactions and occupying at random the backbone sites such that all permutations of $`N`$ atoms have equal probability. Clearly, this delocalisation of the interaction sites does not correspond to any real physical process and is only introduced for formal consideration.

One can write RISM equations for the mobile atoms, which have the usual form (1), now with hatted indices. These simply are formal definitions of the direct correlation functions $`c_{\widehat{i}\widehat{j}}(r)`$, applicable to any molecule within a site-site description.

In this system, all interaction sites are by construction equivalent. Thus, for all $`\widehat{i}`$ and $`\widehat{j}`$, one has $`h_{\widehat{i}\widehat{j}}(r)=h^{}(r)`$, $`c_{\widehat{i}\widehat{j}}(r)=c^{}(r)`$, and $`_{\widehat{j}=\widehat{1}}^{\widehat{N}}\omega _{\widehat{i}\widehat{j}}(r)=\omega ^{}(r)`$. In addition, it is obvious that the total distribution functions of the present model coincide with the site-averaged quantities obtained within the conventional RISM approach, i.e. $`h^{}(r)=h(r)`$ and $`\omega ^{}(r)=\omega (r)`$. It immediately follows from Eq. (1) with hatted indices that Eq. (2), with $`c`$ replaced by $`c^{}`$, is exactly obeyed. Note that nothing can be said *a priori* on the relation between $`c`$ and $`c^{}`$ and in particular there is no reason to think they should be equal.

So, what did we learn ? From a practical point of view, not much: within the present approach, the reduction of RISM to PRISM has been made a tautology and, owing to the odd nature of the backbone plus delocalized atoms system, the final situation is somewhat equivalent to simply taking Eq. (2) as a formal definition of the total direct correlation function. The problem can be considered as only being displaced to the question of the non-trivial relation between the $`c_{ij}`$’s of the usual RISM approach and the $`c_{\widehat{i}\widehat{j}}`$’s of the present fictitious system. However, the fundamental point remains: the reduction from $`N^2`$ to $`1`$ of the number of Ornstein-Zernike equations does not involve any approximation and, at variance with the usual claim, nothing like end or edge effects is lost when going from the RISM level of description to the simpler PRISM one. As usual with integral equation theories, if PRISM, compared to a full RISM treatment, can appear inadequate in some case, it is only because of our inability to guess a correct expression for the direct correlation function.

More interesting is probably the fact that the present picture could provide new insights on the PRISM formalism and thus lead to improvements of the theory. To illustrate this point, I propose a derivation of the so-called molecular closures yetsch92jcp  developed for models where the intermolecular site-site interaction consists of a hard core part of diameter $`d`$ plus a soft tail potential.

Starting with the classical RISM approach, $`c_{ij}(r)`$ for $`r>d`$ is often given the interpretation of a renormalized intermolecular site-site interaction potential. In the backbone plus delocalized atoms system, it can thus be considered as an effective interaction between backbone sites. It is effective because the backbone sites do not directly interact and the interaction is actually mediated by the delocalized particles. Consider a configuration in which particle $`\widehat{k}`$ on one molecule and particle $`\widehat{l}`$ on another molecule occupy respectively the backbone sites $`i`$ and $`j`$. Using the simplest superposition approximation, the contribution to $`c_{ij}(r)`$ of two particles, $`\widehat{m}`$ on the same molecule as $`\widehat{k}`$ and $`\widehat{n}`$ on the same as $`\widehat{l}`$, can be approximated as $`\omega _{\widehat{k}\widehat{m}}c_{\widehat{m}\widehat{n}}\omega _{\widehat{n}\widehat{l}}(r)`$. Summing over all mobile particles and averaging over all their permutations, one eventually finds $`c_{ij}(r)\omega c^{}\omega (r)`$ for $`r>d`$. note  Then, using a so-called atomic closure for $`c^{}(r)`$, Eq. (2) with $`c`$ replaced by $`c^{}`$, and the impenetrability constraint $`h(r)=1`$ if $`r<d`$, we are left with the same equations as those proposed in Ref. yetsch92jcp, , but with a somewhat different physical content. This points to possible improvements of the molecular closures: indeed, it has for instance been shown that in some cases, simply convoluting by $`\omega `$ is not the best way to give an account of the macromolecular connectivity. krahanlou01el

Finally, like in PRISM, equivalence of all sites on a molecule is often assumed in the framework of the density functional theory, in order to derive equations for macromolecular fluids from theories of heteronuclear site-site fluids.DFT  One could thus think of using the present “trick” in this context. However, since it is already known that the excess free-energy functional can exactly be expressed in terms of the total monomer densitywoo91jcp  (which can be thought of as a site-averaged quantity for inhomogeneous systems), here again the proposed approach would probably not lead to significant practical progress, but only help clarifying the formal relation between the site-specific and site-averaged levels of description.

The author acknowledges support from the EPSRC under grant number GR/M88839 and thanks J.-P. Hansen, A. A. Louis, R. Allen, and D. G. Rowan for useful discussions.


text:
# Coherent states for time dependent harmonic oscillator: the step function

## I Introduction

The problem of the harmonic oscillator with time dependent frequency has received considerable attention over the years several . In particular Kiss et al. kiss  have studied the problem of the time dependent frequency given by a step function (see also agar ). They have solved the problem by dividing it in two regions for the two different frequencies of the step function and matching later the solutions for the two regions. Here we would like to study the same problem but using a continuous approach, by using instead an invariant formalism. This will allow us to obtain analytic solutions that show squeezing (departing from an initial coherent state) or not depending on time. We will also show that, in a transformed Hilbert space, an initial coherent state remains coherent during the evolution.

## II Coherent states for constant frequency

Let us first consider the Hamiltonian for the harmonic oscillator with unitary mass, $`m=1`$, and unitary frequency, $`\omega _0=1`$

$$\widehat{H}=\frac{1}{2}(\widehat{q}^2+\widehat{p}^2).$$
(1)
We can define annihilation and creation operators as

$$\widehat{b}=\frac{1}{\sqrt{2}}(\widehat{q}+i\widehat{p}),\widehat{b}^{}=\frac{1}{\sqrt{2}}(\widehat{q}i\widehat{p}),$$
(2)
such that we can rewrite the Hamiltonian as (we set $`\mathrm{}=1`$)

$$\widehat{H}=\omega _0\left(\widehat{b}^{}\widehat{b}+\frac{1}{2}\right)=\omega _0\left(\widehat{n}+\frac{1}{2}\right).$$
(3)
Eigenstates for the Hamiltonian (3) are called Fock or number states:

$$\widehat{H}|n=\omega _0\left(n+\frac{1}{2}\right)|n.$$
(4)
Fock states are orthonormal and form a complete basis, such that any other state of the harmonic oscillator may be written in terms of them. In particular coherent states may be written as

$$|\alpha =e^{\frac{|\alpha |^2}{2}}\underset{n=0}{\overset{\mathrm{}}{}}\frac{\alpha ^n}{\sqrt{n!}}|n=\widehat{D}(\alpha )|0$$
(5)
where

$$\widehat{D}(\alpha )=e^{\alpha \widehat{b}^{}\alpha ^{}\widehat{b}}.$$
(6)
Coherent states are eigenstates of the annihilation operator

$$\widehat{b}|\alpha =\alpha |\alpha .$$
(7)
and have the property that the motion of the center of mass of the wave packet obeys the laws of classical mechanics (see for instance Meystre )

$$\alpha |\widehat{q}|\alpha =q_c,\alpha |\widehat{p}|\alpha =p_c,\alpha |\widehat{H}|\alpha =H_c$$
(8)
where the index $`c`$ labels the classical variables.

## III Time dependent harmonic Hamiltonian

The time dependent harmonic Hamiltonian reads

$$\widehat{H}=\frac{1}{2}\left[\widehat{p}^2+\mathrm{\Omega }^2(t)\widehat{q}^2\right].$$
(9)
It is well-known that an invariant may be written for this interaction that has the form

$$\widehat{I}=\frac{1}{2}\left[\left(\frac{\widehat{q}}{\rho }\right)^2+(\rho \widehat{p}\dot{\rho }\widehat{q})^2\right]$$
(10)
where $`\rho `$ obeys the Ermakov equation

$$\ddot{\rho }+\mathrm{\Omega }^2\rho =\rho ^3.$$
(11)
Furthermore, it is easy to show that $`\widehat{I}`$ may be related to the Hamiltonian (1) by a unitary transformation of the form

$$\widehat{T}=\rho ^{\frac{i}{2}\left(\widehat{q}\widehat{p}+\widehat{p}\widehat{q}+\frac{2\rho \dot{\rho }}{\rho ^21}\widehat{q}^2\right)}$$
(12)
that can be re-written as (see appendix)

$$\widehat{T}=e^{i\frac{\mathrm{ln}(\rho )}{2}(\widehat{q}\widehat{p}+\widehat{p}\widehat{q})}e^{i\frac{\dot{\rho }}{2\rho }\widehat{q}^2}=e^{i\frac{\mathrm{ln}\rho }{2}\frac{d\widehat{q}^2}{dt}}e^{i\frac{\dot{\rho }}{2\rho }\widehat{q}^2},$$
(13)
as

$$\widehat{H}=\omega _0\widehat{T}\widehat{I}\widehat{T}^{}.$$
(14)
By using Eq. (4) we can see that

$$\widehat{I}\widehat{T}^{}|n=\omega _0\left(n+\frac{1}{2}\right)\widehat{T}^{}|n$$
(15)
i.e. states of the form

$$|n_t=\widehat{T}^{}|n$$
(16)
are eigenstates of the so-called Lewis invariant. Lewis lewis  wrote his invariant in terms of annihilation and creation operators

$$\widehat{I}=\widehat{a}^{}\widehat{a}+\frac{1}{2}=\widehat{n}_t+\frac{1}{2}.$$
(17)
with

$$\widehat{a}=\frac{1}{\sqrt{2}}\left[\frac{\widehat{q}}{\rho }+i(\rho \widehat{p}\dot{\rho }\widehat{q})\right],\widehat{a}^{}=\frac{1}{\sqrt{2}}\left[\frac{\widehat{q}}{\rho }i(\rho \widehat{p}\dot{\rho }\widehat{q})\right].$$
(18)
Once defined creation and annihilation operators, analogous equations to the harmonic oscillator with constant frequency may be obtained for the TDHO, for instance

$$\widehat{D}_t(\alpha )=e^{\alpha \widehat{a}^{}\alpha ^{}\widehat{a}}.$$
(19)
and

$$\widehat{a}|\alpha _t=\alpha |\alpha _t.$$
(20)
with

$$|\alpha _t=e^{\frac{|\alpha |^2}{2}}\underset{n=0}{\overset{\mathrm{}}{}}\frac{\alpha ^n}{\sqrt{n!}}|n_t=\widehat{D}_t(\alpha )|0_t.$$
(21)
Recently it has been shown that the Schrödinger equation for the time dependent harmonic Hamiltonian has a solution of the form manu

$$|\psi (t)=e^{i\widehat{I}_0^t\omega (t)𝑑t}\widehat{T}^{}\widehat{T}(0)|\psi (0).$$
(22)
with $`\omega (t)=1/\rho ^2`$. If we consider the initial state to be

$$|\psi (0)=\widehat{T}^{}(0)|\alpha =|\alpha _0$$
(23)
with $`\alpha `$ given in (5), we note that the evolved state has the form

$$|\psi (t)=\widehat{T}^{}|\alpha e^{i_0^t\omega (t^{})𝑑t^{}}=|\alpha e^{i_0^t\omega (t^{})𝑑t^{}}_t,$$
(24)
this is, coherent states keep their form through evolution.

## IV Minimum uncertainty states

We define the operators

$$\widehat{Q}=\frac{1}{\sqrt{2}}(\widehat{a}+\widehat{a}^{}),$$
(25)
and

$$\widehat{P}=\frac{1}{i\sqrt{2}}(\widehat{a}\widehat{a}^{}).$$
(26)
It is easy to see that they are related to $`\widehat{q}`$ and $`\widehat{p}`$ by the transformations

$$\widehat{q}=\widehat{T}\widehat{Q}\widehat{T}^{}$$
(27)
and

$$\widehat{p}=\widehat{T}\widehat{P}\widehat{T}^{}$$
(28)
and that they obey the equations fer4

$$\dot{\widehat{P}}=i\omega (t)[\widehat{I},\widehat{P}]=\omega (t)\widehat{Q},$$
(29)
and

$$\dot{\widehat{Q}}=i\omega (t)[\widehat{I},\widehat{Q}]=\omega (t)\widehat{P}.$$
(30)
The uncertainty relation for operators $`\widehat{Q}`$ and $`\widehat{P}`$ for the coherent state (21) is given by

$$\mathrm{\Delta }\widehat{Q}\mathrm{\Delta }\widehat{P}=\frac{1}{2},$$
(31)
where $`\mathrm{\Delta }\widehat{X}=\sqrt{\widehat{X^2}\widehat{X}^2}`$. (Time dependent) Coherent states are thus minimum uncertainty states (MUS), not for position and momentum but for the transformed position and momentum.

## V step function

Let us consider the Hamiltonian of the system to be given by equation (9) with $`\mathrm{\Omega }(t)`$ given by a step function that may be modeled by fer3

$$\mathrm{\Omega }(t)=\omega _1\left[1+\frac{\mathrm{\Delta }}{2}\left(1+\frac{1}{2}\mathrm{tanh}[ϵ(tt_s)]\right)\right]$$
(32)
where $`t_s`$ is the time at which the frequency is changed, $`\mathrm{\Delta }=\omega _2\omega _1`$ with $`\omega _1`$ and $`\omega _2`$ the initial and final frequencies, and $`ϵ`$ is a parameter ($`ϵ\mathrm{}`$ models better the step function). In fig. (1) we plot this function as a function of $`t`$ for $`\omega _1=1`$ and $`\omega _2=2`$ (solid line) and $`\omega _2=3`$ (dash line). The solution to the Ermakov equation (11) for this particular form of $`\mathrm{\Omega }(t)`$ is given by fer3

$$\rho (t)=\frac{1}{\sqrt{2}}\sqrt{1+\frac{\omega _1^2}{\mathrm{\Omega }^2(t)}+\left(1\frac{\omega _1^2}{\mathrm{\Omega }^2(t)}\right)\mathrm{cos}\left(2_{t_s}^t\mathrm{\Omega }(t^{})𝑑t^{}\right)}.$$
(33)
A plot of $`\rho (t)`$ is given in fig. 2 for the same values as Fig. (1). We also plot $`\omega (t)=1/\rho ^2`$ in fig. (3). It may be numerically shown that the time average of $`omega(t)`$ from $`t_s`$ to the end of the first period is $`2`$ for the solid line and $`3`$ for the dash line, with $`\omega _{max}=2^2`$ for the solid line and $`\omega _{max}=3^2`$ for the dash line.

Let us consider that at time $`t=0`$ we have the system in the initial state (5). From 2 we can see that $`\widehat{T}(0)=1`$ as $`\dot{\rho }=0`$ and $`\mathrm{ln}\rho =0`$. Therefore from (23) $`|\psi (0)=\widehat{T}^{}(0)|\alpha =|\alpha _0=|\alpha `$ and from (22) we obtain the evolved wave function

$$|\psi (t)=e^{i\widehat{I}_0^t\omega (t)𝑑t}\widehat{T}^{}|\alpha =\widehat{T}^{}|\alpha e^{i_0^t\omega (t)𝑑t}.$$
(34)
Note that the coherent state in the above equation is given in the original Hilbert space, i.e. in terms of number states given in (4). From fig. 2 we can also see that for the maximums, $`\dot{\rho }(t_{max})=0`$ and $`\mathrm{ln}\rho (t_{max})=0`$, therefore $`\widehat{T}^{}(t_{max})=1`$ and

$$|\psi (t_{max})=|\alpha e^{i_0^{t_{max}}\omega (t)𝑑t},$$
(35)
i.e. we obtain back the initial coherent state. However, for the minimums, we have $`\dot{\rho }(t_{min})=0`$ and $`\mathrm{ln}\rho (t_{min})0`$ and then we obtain

$$|\psi (t_{min})=e^{\frac{i\mathrm{ln}\rho (t_{min})}{2}(\widehat{q}\widehat{p}+\widehat{p}\widehat{q})}|\alpha e^{i_0^{t_{min}}\omega (t)𝑑t},$$
(36)
that may be written in terms of annihilation and creation operators as

$$|\psi (t_{min})=e^{\frac{\mathrm{ln}\rho (t_{min})}{2}(\widehat{b}^2(\widehat{b}^{})^2)}|\alpha e^{i_0^{t_{min}}\omega (t)𝑑t},$$
(37)
that are the well-known squeezed (two-photon coherent) states yuen

$$|\psi (t_{min})=|\alpha e^{i_0^{t_{min}}\omega (t)𝑑t};\mathrm{ln}\rho (t_{min})$$
(38)
that, as coherent states, squeezed states are also MUS. However the uncertainties for $`\widehat{q}`$ and $`\widehat{p}`$ are

$$\mathrm{\Delta }\widehat{q}=\frac{1}{\sqrt{2}\rho (t_{min})},$$
(39)
and

$$\mathrm{\Delta }\widehat{p}=\frac{\rho (t_{min})}{\sqrt{2}}.$$
(40)
For times in between we will have neither coherent states nor standard squeezed states (in the initial Hilbert space), but the wave function

$$|\psi (t)=e^{i\frac{\dot{\rho }}{2\rho }\widehat{q}^2}|\alpha e^{i_0^t\omega (t^{})𝑑t^{}};\mathrm{ln}\rho .$$
(41)
It should be stressed however, that in the instantaneous Hilbert space we will always have the coherent state (24).

## VI Conclusions

We have studied the problem of the time dependent harmonic oscillator for a particular form of time dependency, namely the step function. We have studied it from an invariant point of view that has made it possible to obtain analytic solutions. We have shown that, depending on the space we look at the solutions for an initial coherent state, the state remains coherent or it may present squeezing. This squeezing may be enhanced by making larger the change in frequency.

## VII appendix

The unitary operator $`\widehat{T}`$ is given by

$$\widehat{T}=\rho ^{\frac{i}{2}\left(\widehat{q}\widehat{p}+\widehat{p}\widehat{q}+\frac{2\rho \dot{\rho }}{\rho ^21}\widehat{q}^2\right)}=e^{i\frac{\mathrm{ln}\rho }{2}(\widehat{q}\widehat{p}+\widehat{p}\widehat{q}+\frac{2\rho \dot{\rho }}{\rho ^21}\widehat{q}^2)}.$$
(42)
The exponential above has the sum of the operators

$$\widehat{A}=i\frac{\mathrm{ln}\rho }{2}(\widehat{q}\widehat{p}+\widehat{p}\widehat{q})$$
(43)
and

$$\widehat{B}=i\mathrm{ln}\rho \frac{\rho \dot{\rho }}{\rho ^21}\widehat{q}^2.$$
(44)
One can show that

$$[\widehat{A},\widehat{B}]=2\mathrm{ln}\rho \widehat{B}.$$
(45)
Using the fact that the commutator of the two operators is proportional to one of the operators, we can factor the exponential in the form (see for instance moya )

$$e^{i\frac{\mathrm{ln}\rho }{2}(\widehat{q}\widehat{p}+\widehat{p}\widehat{q}+\frac{2\rho \dot{\rho }}{1\rho ^2}\widehat{q}^2)}=e^{i\frac{\mathrm{ln}\rho }{2}(\widehat{q}\widehat{p}+\widehat{p}\widehat{q})}e^{i\frac{\dot{\rho }}{2\rho }\widehat{q}^2}$$
(46)