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# The Lx - 𝜎 Relation For Poor Groups of Galaxies

## 1. Introduction

Poor groups of galaxies, such as the Local Group are the most common environment for galaxies. ROSAT observations indicate that approximately half of all nearby groups of galaxies contain a diffuse, X-ray emitting ‘intragroup medium’ analogous to the intracluster medium in rich clusters (Mulchaey 2000). Recently it has been realized that the intragroup medium may hold important clues into the formation and evolution of groups (see for example, Davé et al, these proceedings). Numerical simulations indicate that in the absence of non-gravitational heating, the relationships between X-ray luminosity (Lx), X-ray temperature (T) and optical velocity dispersion ($`\sigma `$) are expected to be similar for groups and clusters. The true nature of the scaling relationships for groups and clusters has proved to be a very controversial topic. For example, different authors have reached vastly different conclusions about the relationship between the optical velocity dispersion $`\sigma `$ and the X-ray luminosity Lx. Previous work has found either a similar (Zabludoff $`\&`$ Mulchaey 1998) or a more shallow (Helsdon $`\&`$ Ponman 2000; Mahdavi et al. 2000) relation for groups than for clusters. Several explanations for a shallower group slope have been proposed including the possibility that individual galaxy halos contribute significantly to the X-ray luminosity of groups (Mahdavi et al. 2000).

Most studies of the Lx-$`\sigma `$ relationship for groups have been based on velocity dispersions determined from only 3 or 4 of the brightest group members. Simulations indicate that when small numbers of galaxies are used, the velocity dispersion does not trace the group mass (Davé et al., these proceedings). We have embarked on a study to measure velocities for more group members and therefore obtain accurate dispersions for a large number of groups.

## 2. The Lx \- $`\sigma `$ Plot

Our sample contains 20 groups of galaxies observed with fiber spectrographs at the 2.5m telescope at Las Campanas Observatory and the 3.5m WIYN telescope (Zabludoff & Mulchaey 1998; Zimer et al. 2001). The X-ray properties of these groups have been derived from ROSAT PSPC data (Mulchaey et al. 2001). Fourteen of these groups are detected in the ROSAT images. From the fiber spectroscopy, we measure velocities for typically $``$ 15–50 group members. These numbers are high enough to derive reliable velocity dispersions (Davé et al., this proceedings). Figure 1 shows the resulting Lx-$`\sigma `$ relationship we derive (data points), with various other fits to the Lx-$`\sigma `$ relationship found in the literature. A summary of the various published Lx-$`\sigma `$ relationships is also given in Table 1. The $`upper`$ $`left`$ panel in Figure 1 shows the best fit to our cluster and group data using a parametric bootstrap technique (Lubin $`\&`$ Bahcall 1993):

$$log\text{ }L_x=(4.39\pm 0.27)\text{ }log\text{ }\sigma +(31.29\pm 0.80)$$
(1)
while for the cluster data alone (Mushotzky & Scharf 1997), we derive:

$$log\text{ }L_x=(3.67\pm 0.51)\text{ }log\text{ }\sigma +(33.46\pm 1.54).$$
(2)
Within the errors, these fits are in agreement with each other and with the earlier results of Mulchaey $`\&`$ Zabludoff (1998) (see Table 1). Given the small number of groups in our sample, we have not attempted to fit the group data alone. However, a visual inspection of Figure 1 suggests the group + cluster fit adequately describes the groups. In the $`upper`$ $`right`$ panel we compare our data with fits in Xue $`\&`$ Wu (2000). Their group + cluster fit is consistent with our result within the errors. The $`lower`$ $`left`$ panel shows the best fit slopes for groups only from Mahdavi et al. (2000) and Helsdon & Ponman (2000). It is immediately obvious that the Mahdavi et al. (2000) fit is inconsistent with our data and cannot be correct for groups in general. The Helsdon $`\&`$ Ponman (2000) group fit is consistent with our group + cluster fit. However, Helsdon $`\&`$ Ponman (2000) claim to find a significant difference between the Lx-$`\sigma `$ relation for groups and the relation for clusters. Despite finding similar slopes for groups, we reach a different conclusion than Helsdon $`\&`$ Ponman (2000) because there are significant differences in the cluster samples used in each survey. Helsdon $`\&`$ Ponman (2000) use the White et al. (1997) cluster sample (see the $`lower`$ $`right`$ panel in Figure 1), which has a considerably steeper Lx-$`\sigma `$ relation than the Mushotzky $`\&`$ Scharf (1997) clusters ample we use (White et al. 1997 : Lx $``$ $`\sigma `$6.38, Mushotzky $`\&`$ Scharf 1997 : Lx $``$ $`\sigma `$3.67). The reason for the differences in these cluster samples is not apparent. It is clear, however, that these differences must be understood before any strong conclusions can be made regarding differences in the Lx-$`\sigma `$ relationship of groups and clusters.

## 3. Conclusion

There is still considerable debate about the nature of the Lx \- $`\sigma `$ relationship for groups and clusters. Some of the discrepancies in the literature may be due to poorly determined $`\sigma `$’s and/or Lx’s. In many studies, the $`\sigma `$’s are quite uncertain because they were derived from only the three or four brightest group members. The Lx measurements may also be uncertain because of the low signal-to-noise of most ROSAT images and contamination from other sources.

From our fiber spectroscopy program we have found:

* low-mass groups have many members if the luminosity function is sampled down to sufficiently low luminosities.
* robust velocity dispersions for groups require at least $``$ 10–15 velocity measurements.
* strong conclusions about differences in the Lx \- $`\sigma `$ relationship for groups and clusters cannot be reached at the present time because of differences in the various cluster samples.
* the uncertainties in the various scaling relationships suggest that it may be somewhat premature at this time to draw strong conclusions about the need for additional heating mechanisms in groups.

## References

Davé, R., Katz, N., $`\&`$ Weinberg, D., this proceedings.

Helsdon, S.F., $`\&`$ Ponman, T.J. 2000, MNRAS, 315, 356

Lubin, L.M., $`\&`$ Bahcall, N.A. 1993, ApJ 415, L17

Mahdavi, A., Boehringer, H., Geller, M.J., $`\&`$ Ramella, M. 2000, ApJ, 534, 114

Mulchaey, J.S. 2000, ARA&A, 38, 289

Mulchaey, J.S., Zabludoff, A.I., $`\&`$ Zimer, M.E. 2001, ApJL in Prep

Mulchaey, J.S., Davis, D.S., Mushotzky, R.F., $`\&`$ Burstein, D. 2001, in Prep.

Mushotzky, R.F., $`\&`$ Scharf, C.A. 1997, ApJ, 482, L13

White, D.A., Jones, C., $`\&`$ Forman, W. 1997, MNRAS, 292, 419

Xue, Y., $`\&`$ Wu, X. 2000, ApJ, 538, 65

Zabludoff, A.I., $`\&`$ Mulchaey, J.S. 1998, ApJ, 496, 39

Zimer, M.E., Mulchaey, J.S., $`\&`$ Zabludoff, A.I. 2001, ApJ, in Prep


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# Matter waves from quantum sources in a force field

## 1 Introduction

Sources of particles are known to be an indispensable element in all scattering experiments. Located far away from the scattering region, sources will give rise to boundary conditions on the scattering wave function in the form of incoming plane waves. However, sources that are close to or within the relevant interaction region should be introduced directly into the Schrödinger equation . More generally, the concept of a particle source arises naturally if a complex quantum process can be decomposed into several steps, where the preparation of the state under consideration is separated from its further evolution in an external field. For example, in intense-field laser-atom physics, the laser interacts with a pool of atoms in a complicated nonlinear way. As a result of that process a coherent source of above-threshold electrons is generated that will emit electrons in the form of an outgoing spherical wave with a given energy in the continuum .

In this article we discuss in more detail a stationary quantum source that allows for a fully analytical solution. Our novel example predicts how the properties of the resulting matter waves are controlled by the size of the underlying source. The model we are presenting is surprisingly simple: A weak, harmonic perturbation couples the bound state in an isotropic oscillator potential to a continuum state experiencing a homogeneous force field. In section 2, we show how the ground state wave function acts as a stationary quantum source for the uniformly accelerated scattering wave, and discuss the ensuing integrated current and current distribution. For a three-dimensional Gaussian source embedded into a linear potential environment, an exact solution for the emitted wave and the associated current is obtained in section 3, which allows for a pictorial interpretation in terms of a “virtual” point source. In section 4, this theory serves as a simple model for two phenomena recently investigated experimentally, the formation of a freely falling “atom laser” beam from a trapped Bose-Einstein condensate, as well as near-threshold photodetachment microscopy of negative ions in an electric field. Finally, a brief outlook is given in section 5.

## 2 Quantum sources in an external field

To motivate the quantum source approach, we will introduce a two state model with time-independent Hamiltonians. One state is a bound state of the Hamiltonian $`H_{\mathrm{trap}}`$, the second state is a scattering state of the Hamiltonian $`H_{\mathrm{cont}}`$ containing an external potential. Both states have an energy difference of $`\mathrm{\Delta }E=E_{\mathrm{cont}}E_{\mathrm{trap}}`$ and are weakly coupled by a homogeneous but oscillating interaction potential of strength $`\mathrm{}\mathrm{\Omega }`$:

$`(\mathrm{}\mathrm{}_tH_{\mathrm{cont}})\psi _{\mathrm{cont}}(\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{)}`$ $`=\mathrm{}\mathrm{\Omega }\mathrm{}^{\mathrm{}\mathrm{\Delta }Et/\mathrm{}}\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{)}`$ (1)
$`(\mathrm{}\mathrm{}_tH_{\mathrm{trap}})\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{)}`$ $`=\mathrm{}\mathrm{\Omega }\mathrm{}^{+\mathrm{}\mathrm{\Delta }Et/\mathrm{}}\psi _{\mathrm{cont}}(\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{)}\mathbf{.}`$ (2)
We split off the time dependence of the states

$`\psi _{\mathrm{cont}}(\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{)}`$ $`=\mathrm{}^{iE_{\mathrm{cont}}t/\mathrm{}}\psi _{\mathrm{cont}}(\mathrm{r}\mathbf{)}`$ (3)
$`\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{)}`$ $`=\mathrm{}^{iE_{\mathrm{trap}}t/\mathrm{}}\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{)}\mathbf{,}`$ (4)
to obtain the stationary equations

$`(E_{\mathrm{cont}}H_{\mathrm{cont}})\psi _{\mathrm{cont}}(\mathrm{r}\mathbf{)}`$ $`=\mathrm{}\mathrm{\Omega }\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{)}`$ (5)
$`(E_{\mathrm{trap}}H_{\mathrm{trap}})\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{)}`$ $`=\mathrm{}\mathrm{\Omega }\psi _{\mathrm{cont}}(\mathrm{r}\mathbf{)}\mathbf{.}`$ (6)
Upon introducing a suitable energy-dependent Green function $`G_{\mathrm{cont}}(\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}\mathbf{)}`$ for $`H_{\mathrm{cont}}`$ (see section 2.2)

$$(EH_{\mathrm{cont}})G_{\mathrm{cont}}(\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}\mathbf{)}\mathbf{=}𝜹\mathbf{(}\mathrm{r}\mathbf{}\mathrm{r}^{\mathbf{}}\mathbf{)}\mathbf{,}$$
(7)
the formal solution of equation (5) is given by

$$\psi _{\mathrm{cont}}(\mathrm{r}\mathbf{)}\mathbf{=}\mathbf{}\mathrm{\Omega }\mathbf{}\mathbf{}^3\mathrm{r}^{\mathbf{}}\mathrm{G}_{\mathrm{𝐜𝐨𝐧𝐭}}\mathbf{(}\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}_{\mathrm{𝐜𝐨𝐧𝐭}}\mathbf{)}𝝍_{\mathrm{𝐭𝐫𝐚𝐩}}\mathbf{(}\mathrm{r}^{\mathbf{}}\mathbf{)}\mathbf{.}$$
(8)
A similar equation holds for $`\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{)}`$. However, if we assume only a weak interaction in the sense that $`\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{)}`$ is not changed appreciably by the interaction, we may as a first approximation replace $`\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{)}`$ in equation (8) by the bound eigenstate $`\psi _0(\mathrm{r}\mathbf{)}`$ of $`H_{\mathrm{trap}}`$, which is defined by

$$(E_0H_{\mathrm{trap}})\psi _0(\mathrm{r}\mathbf{)}\mathbf{=}0\mathbf{.}$$
(9)
In this way we have decoupled both equations and we obtain a new Schrödinger equation with an inhomogeneous source term $`\sigma (\mathrm{r}\mathbf{)}\mathbf{=}\mathbf{}\mathrm{\Omega }𝝍_0\mathbf{(}\mathrm{r}\mathbf{)}`$

$$(E_{\mathrm{cont}}H_{\mathrm{cont}})\psi _{\mathrm{cont}}(\mathrm{r}\mathbf{)}\mathbf{=}𝝈\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{.}$$
(10)
From now on we will suppress the label $`\mathrm{𝑐𝑜𝑛𝑡}`$, since we are not interested in the propagation of the bound state. Therefore the rewritten equation (8)

$$\psi (\mathrm{r}\mathbf{)}\mathbf{=}\mathbf{}\mathbf{}^3\mathrm{r}^{\mathbf{}}\mathrm{G}\mathbf{(}\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}\mathbf{)}𝝈\mathbf{(}\mathrm{r}^{\mathbf{}}\mathbf{)}\mathbf{.}$$
(11)
serves as the starting point for our development of the theory of quantum sources.

### 2.1 Currents from sources

We associate a probability current density $`\mathrm{j}\mathbf{(}\mathrm{r}\mathbf{)}`$ with the scattering wave $`\psi (\mathrm{r}\mathbf{)}`$ via

$$\mathrm{j}\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{=}\frac{\mathbf{}}{\mathrm{m}}\mathrm{𝐈𝐦}\mathbf{\{}𝝍\mathbf{(}\mathrm{r}\mathbf{)}^{\mathbf{}}\mathbf{}𝝍\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{\}}\mathbf{}\frac{\mathrm{e}\mathrm{A}\mathbf{(}\mathrm{r}\mathbf{)}}{\mathrm{m}}\mathbf{|}𝝍\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{|}^2\mathbf{,}$$
(12)
where $`\mathrm{A}\mathbf{(}\mathrm{r}\mathbf{)}`$ denotes the vector potential. Together with equation (10) it is straightforward to derive the equation of continuity for this stationary problem:

$$\mathrm{j}\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{=}\mathbf{}\frac{2}{\mathbf{}}\mathrm{𝐈𝐦}\mathbf{\{}𝝈\mathbf{(}\mathrm{r}\mathbf{)}^{\mathbf{}}𝝍\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{\}}\mathbf{.}$$
(13)
Note that the introduction of sources $`\sigma (\mathrm{r}\mathbf{)}`$ in the Schrödinger equation (10) causes the appearance of a source term in the equation of continuity that depends on the wave function $`\psi (\mathrm{r}\mathbf{)}`$. By integration over a surface enclosing the source we obtain a bilinear expression for the total probability current carried by $`\psi (\mathrm{r}\mathbf{)}`$:

$$J(E)=\frac{2}{\mathrm{}}\mathrm{Im}\left\{^3\mathrm{r}\mathbf{}\mathbf{}^3\mathrm{r}^{\mathbf{}}𝝈\mathbf{(}\mathrm{r}\mathbf{)}^{\mathbf{}}\mathrm{G}\mathbf{(}\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}\mathbf{)}𝝈\mathbf{(}\mathrm{r}^{\mathbf{}}\mathbf{)}\right\}.$$
(14)
This quantity details the total cross section of the underlying scattering process.

### 2.2 The energy-dependent Green function

For our stationary problem, the mathematical formulation of source theory heavily relies on the energy-dependent Green function $`G(\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}\mathbf{)}`$ of the Hamiltonian. In the continuous spectrum of $`H`$, however, this integral kernel is by no means unique. From a physical point of view, this ambiguity of the solution set (11) is required to accommodate different boundary conditions for the resulting wave function $`\psi (\mathrm{r}\mathbf{)}`$. Here, we are interested in outgoing matter waves that enforce the use of the retarded energy Green function . (This choice of kernel guarantees the correct sign for the total current $`J(E)`$ (14), as shown by an eigenfunction expansion of $`G(\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}\mathbf{)}`$ .) For reasons of causality, the retarded energy Green function is connected to the propagator $`K(\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{|}\mathrm{r}^{\mathbf{}}\mathbf{,}0\mathbf{)}`$ of the equivalent time-dependent problem by the Laplace transform:

$$G(\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}\mathbf{)}\mathbf{=}\frac{1}{\mathbf{}\mathbf{}}\mathbf{}_0^{\mathbf{}}\mathbf{}\mathrm{t}\mathbf{}^{\mathbf{}\mathrm{E}\mathrm{t}\mathbf{/}\mathbf{}}\mathrm{K}\mathbf{(}\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{|}\mathrm{r}^{\mathbf{}}\mathbf{,}0\mathbf{)}\mathbf{.}$$
(15)
The time-dependent quantum propagator is a thoroughly studied subject, and a fairly exhaustive list of available solutions is given in . In contrast, only few closed analytic solutions are known for energy-dependent Green functions in three dimensions. Notable examples are the expressions for the free field environment, the static uniform electric field , the static uniform magnetic field , and combined parallel static electric and magnetic fields .

### 2.3 A sum rule for the total current

Exploiting the time-reversal symmetry relation for the propagator $`K(\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{|}\mathrm{r}^{\mathbf{}}\mathbf{,}0\mathbf{)}^{\mathbf{}}\mathbf{=}\mathrm{K}\mathbf{(}\mathrm{r}\mathbf{,}\mathbf{}\mathrm{t}\mathbf{|}\mathrm{r}^{\mathbf{}}\mathbf{,}0\mathbf{)}`$, the total current $`J(E)`$ (14) can be rewritten using equation (15) as

$$J(E)=\frac{1}{\mathrm{}^2}_{\mathrm{}}^{\mathrm{}}t\mathrm{}^{\mathrm{}Et/\mathrm{}}^3\mathrm{r}\mathbf{}\mathbf{}^3\mathrm{r}^{\mathbf{}}𝝈\mathbf{(}\mathrm{r}\mathbf{)}^{\mathbf{}}\mathrm{K}\mathbf{(}\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{|}\mathrm{r}^{\mathbf{}}\mathbf{,}0\mathbf{)}𝝈\mathbf{(}\mathrm{r}^{\mathbf{}}\mathbf{)}\mathbf{.}$$
(16)
Integration with respect to the energy $`E`$, together with the initial condition $`K(\mathrm{r}\mathbf{,}0\mathbf{|}\mathrm{r}^{\mathbf{}}\mathbf{,}0\mathbf{)}\mathbf{=}𝜹\mathbf{(}\mathrm{r}\mathbf{}\mathrm{r}^{\mathbf{}}\mathbf{)}`$, leads to the following sum rule for the total current:

$`{\displaystyle _{\mathrm{}}^{\mathrm{}}}EJ(E)={\displaystyle \frac{2\pi }{\mathrm{}}}{\displaystyle ^3\mathrm{r}\mathbf{}\mathbf{}^3\mathrm{r}^{\mathbf{}}𝝈\mathbf{(}\mathrm{r}\mathbf{)}^{\mathbf{}}\mathrm{K}\mathbf{(}\mathrm{r}\mathbf{,}0\mathbf{|}\mathrm{r}^{\mathbf{}}\mathbf{,}0\mathbf{)}𝝈\mathbf{(}\mathrm{r}^{\mathbf{}}\mathbf{)}}\mathbf{=}{\displaystyle \frac{2𝝅}{\mathbf{}}}{\displaystyle \mathbf{}\mathbf{}^3\mathrm{r}\mathbf{|}𝝈\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{|}^2}\mathbf{.}`$ (17)
## 3 Sources in a uniform force field

To illustrate the formalism developed in the preceding section, we discuss the specific example of a quantum source of Gaussian shape embedded in a uniform force field $`\mathrm{F}`$. Experimentally, this situation is approximately realized in near-threshold photodetachment of negative ions in an electric field , where the limit of point-like sources applies. Considerably extended sources emerge when ultra cold Rubidium atoms are continuously released from a trapped Bose-Einstein condensate under the influence of gravity (“atom lasers”, ).

### 3.1 Propagator and the energy Green function

The Hamiltonian $`H_{\mathrm{cont}}`$ for uniformly accelerated motion with $`\mathrm{A}\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{=}\mathrm{o}`$ is given by:

$$H_{\mathrm{field}}=\frac{\mathrm{p}^2}{2m}\mathrm{r}\mathbf{}\mathrm{F}\mathbf{.}$$
(18)
For simplicity, we align the field along the $`z`$-axis: $`\mathrm{F}\mathbf{=}\mathrm{F}\widehat{}\mathrm{e}_\mathrm{z}`$. The propagator assigned to this Hamiltonian is well known and reads :

$`K_{\mathrm{field}}(\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{|}\mathrm{r}^{\mathbf{}}\mathbf{,}0\mathbf{)}\mathbf{=}\mathbf{\left(}{\displaystyle \frac{\mathrm{m}}{2𝝅\mathbf{}\mathbf{}\mathrm{t}}}\mathbf{\right)}^{3\mathbf{/}2}\mathrm{𝐞𝐱𝐩}\mathbf{\left\{}{\displaystyle \frac{\mathbf{}}{\mathbf{}}}\mathbf{\left[}{\displaystyle \frac{\mathrm{m}}{2\mathrm{t}}}\mathbf{|}\mathrm{r}\mathbf{}\mathrm{r}^{\mathbf{}}\mathbf{|}^2\mathbf{+}{\displaystyle \frac{\mathrm{F}\mathrm{t}}{2}}\mathbf{(}\mathrm{z}\mathbf{+}\mathrm{z}^{\mathbf{}}\mathbf{)}\mathbf{}{\displaystyle \frac{\mathrm{F}^2\mathrm{t}^3}{24\mathrm{m}}}\mathbf{\right]}\mathbf{\right\}}\mathbf{.}`$ (19)
The energy-dependent Green function is also available (see  for a compact derivation) and may be expressed in terms of Airy functions :

$$G_{\mathrm{field}}(\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}\mathbf{)}\mathbf{=}\frac{\mathrm{m}}{2\mathbf{}^2}\frac{1}{\mathbf{|}\mathrm{r}\mathbf{}\mathrm{r}^{\mathbf{}}\mathbf{|}}\mathbf{\left[}\mathrm{𝐂𝐢}\mathbf{(}𝜶_\mathbf{+}\mathbf{)}\mathrm{𝐀𝐢}^{\mathbf{}}\mathbf{(}𝜶_{\mathbf{}}\mathbf{)}\mathbf{}\mathrm{𝐂𝐢}^{\mathbf{}}\mathbf{(}𝜶_\mathbf{+}\mathbf{)}\mathrm{𝐀𝐢}\mathbf{(}𝜶_{\mathbf{}}\mathbf{)}\mathbf{\right]}\mathbf{,}$$
(20)
where $`\alpha _\pm =\beta \left[2E+F(z+z^{})\pm F|\mathrm{r}\mathbf{}\mathrm{r}^{\mathbf{}}\mathbf{|}\right]`$, $`\beta =\left[m/(4\mathrm{}^2F^2)\right]^{1/3}`$, and $`\mathrm{Ci}(x)=\mathrm{Bi}(x)+\mathrm{}\mathrm{Ai}(x)`$. For further reference, we note that this Green function is invariant with respect to simultaneous shifts of the origin and the energy:

$$G_{\mathrm{field}}(\mathrm{r}\mathbf{,}\mathrm{r}^{\mathbf{}}\mathbf{;}\mathrm{E}\mathbf{)}\mathbf{=}\mathrm{G}_{\mathrm{𝐟𝐢𝐞𝐥𝐝}}\mathbf{(}\mathrm{r}\mathbf{}\mathrm{r}^{\mathbf{}}\mathbf{,}\mathrm{o}\mathbf{;}\mathrm{E}\mathbf{+}\mathrm{F}\mathrm{z}^{\mathbf{}}\mathbf{)}\mathbf{.}$$
(21)
For a compact notation it is suitable to introduce a set of scaled parameters

$`\xi =\beta Fx`$ $`𝝆=\beta F\mathrm{r}`$
$`\nu =\beta Fy`$ $`ϵ=2\beta E`$ (22)
$`\zeta =\beta Fz`$ $`\tau =t/(2\mathrm{}\beta ).`$
This allows us to express the Green function in integral form via (15) and (19):

$$G_{\mathrm{field}}(𝝆,\mathrm{o}\mathbf{;}\mathit{ϵ}\mathbf{)}\mathbf{=}\mathbf{}2\mathbf{}𝜷\mathbf{(}𝜷\mathrm{F}\mathbf{)}^3\mathbf{}_0^{\mathbf{}}\frac{\mathbf{}𝝉}{\mathbf{(}\mathbf{}𝝅𝝉\mathbf{)}^{3\mathbf{/}2}}\mathrm{𝐞𝐱𝐩}\mathbf{\left(}\frac{\mathbf{}}{𝝉}𝝆^2\mathbf{+}\mathbf{}𝝉\mathbf{(}𝜻\mathbf{}\mathit{ϵ}\mathbf{)}\mathbf{}\frac{\mathbf{}𝝉^3}{12}\mathbf{\right)}\mathbf{.}$$
(23)
### 3.2 Point-like sources

Initially, we discuss a point-like quantum source in a homogeneous force field $`\mathrm{F}`$. Assuming an isotropic emission pattern, we may idealize the source $`\sigma (\mathrm{r}\mathbf{)}`$ in terms of the Dirac $`\delta `$-distribution

$$\sigma _\delta (\mathrm{r}\mathbf{)}\mathbf{=}\mathrm{C}𝜹\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{,}$$
(24)
where $`C`$ denotes some complex constant. We note that for this type of sources the sum rule stated in equation (17) is not applicable, since the $`^2`$ norm of $`\delta (\mathrm{r}\mathbf{)}`$ is not defined. Instead, the detailed mechanism behind the source in equation (24) merely influences the emission process through the scaling parameter $`C`$, the source strength. The wave function generated by $`\sigma _\delta (\mathrm{r}\mathbf{)}`$ directly follows from equations (11) and (20)

$$\psi (\mathrm{r}\mathbf{)}\mathbf{=}\mathrm{C}\mathrm{G}_{\mathrm{𝐟𝐢𝐞𝐥𝐝}}\mathbf{(}\mathrm{r}\mathbf{,}\mathrm{o}\mathbf{;}\mathrm{E}\mathbf{)}$$
(25)
and yields analytic expressions for the current density (12) in the field direction

$$j_z(\mathrm{r}\mathbf{,}\mathrm{E}\mathbf{)}\mathbf{=}\mathbf{|}\mathrm{C}\mathbf{|}^2\frac{\mathrm{m}𝜷\mathrm{F}}{2𝝅\mathbf{}^3\mathrm{r}^3}\mathbf{\left\{}\mathrm{z}\mathbf{[}\mathrm{𝐀𝐢}^{\mathbf{}}\mathbf{(}𝜶_{\mathbf{}}\mathbf{)}\mathbf{]}^2\mathbf{+}𝜷\mathbf{\left[}\mathrm{z}\mathbf{(}2\mathrm{E}\mathbf{+}\mathrm{F}\mathrm{z}\mathbf{)}\mathbf{+}\mathrm{F}\mathrm{r}^2\mathbf{\right]}\mathbf{[}\mathrm{𝐀𝐢}\mathbf{(}𝜶_{\mathbf{}}\mathbf{)}\mathbf{]}^2\mathbf{\right\}}\mathbf{,}$$
(26)
and for the total current (14)

$`J(E)`$ $`={\displaystyle \frac{2|C|^2}{\mathrm{}}}\underset{r0}{lim}\mathrm{Im}\left\{G_{\mathrm{field}}(\mathrm{r}\mathbf{,}\mathrm{o}\mathbf{;}\mathrm{E}\mathbf{)}\right\}`$ (27)
$`={\displaystyle \frac{2|C|^2m\beta F}{\mathrm{}^3}}\left\{[\mathrm{Ai}^{}(2\beta E)]^2+2\beta E[\mathrm{Ai}(2\beta E)]^2\right\}.`$
In a different context, these expressions are implicitly contained also in .

### 3.3 Gaussian source

Now we turn our attention to more realistic spatially extended sources. Specifically, we consider a source term derived from the wave function $`\psi _0(\mathrm{r}\mathbf{)}`$ in equation (9) of isotropic Gaussian shape

$$\sigma (\mathrm{r}\mathbf{)}\mathbf{=}\mathbf{}\mathrm{\Omega }𝝍_0\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{=}\mathbf{}\mathrm{\Omega }\mathrm{N}_0\mathrm{𝐞𝐱𝐩}\mathbf{(}\mathbf{}\mathrm{r}^2\mathbf{/}\mathbf{(}2\mathrm{a}^2\mathbf{)}\mathbf{)}\mathbf{.}$$
(28)
The parameter $`a`$ describes the width of the source and $`N_0=a^{3/2}\pi ^{3/4}`$ denotes the proper normalization from the condition

$$^3\mathrm{r}\mathbf{|}𝝍_0\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{|}^2\mathbf{=}1\mathbf{.}$$
(29)
To obtain the expressions for the currents generated by a Gaussian source, we start with the derivation of the wave function from equation (11). Working in the time-dependent propagator representation (see equation (15)), we can carry out the $`\mathrm{r}^{\mathbf{}}`$ integrations of Gaussian type in

$$\psi (\mathrm{r}\mathbf{)}\mathbf{=}\mathbf{}\mathbf{}\mathrm{\Omega }\mathrm{N}_0\mathbf{}_0^{\mathbf{}}\mathbf{}\mathrm{t}\mathbf{}^{\mathbf{}\mathrm{E}\mathrm{t}\mathbf{/}\mathbf{}}\mathbf{}\mathbf{}^3\mathrm{r}^{\mathbf{}}\mathrm{K}_{\mathrm{𝐟𝐢𝐞𝐥𝐝}}\mathbf{(}\mathrm{r}\mathbf{,}\mathrm{t}\mathbf{|}\mathrm{r}^{\mathbf{}}\mathbf{,}0\mathbf{)}\mathbf{}^{\mathbf{}\mathrm{r}^2\mathbf{/}\mathbf{(}2\mathrm{a}^2\mathbf{)}}\mathbf{.}$$
(30)
Upon introducing the scaled width $`\alpha =\beta Fa`$ and shifted parameters

$$\stackrel{~}{\zeta }=\zeta +2\alpha ^4\stackrel{~}{ϵ}=ϵ+4\alpha ^4,$$
(31)
the problem is reduced to a single complex integration

$$\psi (\mathrm{r}\mathbf{)}\mathbf{=}\mathbf{}2\mathbf{}\mathrm{\Lambda }\mathbf{(}\stackrel{\mathbf{~}}{\mathit{ϵ}}\mathbf{)}𝜷\mathbf{(}𝜷\mathrm{F}\mathbf{)}^3\mathbf{}_{\mathbf{}2\mathbf{}𝜶^2}^{\mathbf{}}\frac{\mathbf{}\mathrm{u}}{\mathbf{(}\mathbf{}𝝅\mathrm{u}\mathbf{)}^{3\mathbf{/}2}}\mathrm{𝐞𝐱𝐩}\mathbf{\left(}\frac{\mathbf{}}{\mathrm{u}}\stackrel{\mathbf{~}}{𝝆}^2\mathbf{+}\mathbf{}\mathrm{u}\mathbf{(}\stackrel{\mathbf{~}}{𝜻}\mathbf{}\stackrel{\mathbf{~}}{\mathit{ϵ}}\mathbf{)}\mathbf{}\frac{\mathbf{}\mathrm{u}^3}{12}\mathbf{\right)}\mathbf{.}$$
(32)
Here, $`\mathrm{\Lambda }(\stackrel{~}{ϵ})=\mathrm{}\mathrm{\Omega }(2\sqrt{\pi }a)^{3/2}\mathrm{}^{2\alpha ^2(\stackrel{~}{ϵ}4\alpha ^4/3)}`$, and $`\stackrel{~}{\rho }^2=\xi ^2+\nu ^2+\stackrel{~}{\zeta }^2`$. We moved the temporal integration into the complex plane by substituting $`u=\tau 2\mathrm{}\alpha ^2`$. The representation chosen in equation (32) emphasizes the close relationship of $`\psi (\mathrm{r}\mathbf{)}`$ to the Green function $`G_{\mathrm{field}}(𝝆,\mathrm{o}\mathbf{;}\mathit{ϵ}\mathbf{)}`$ in the form (23). To evaluate this integral analytically, we split the path of integration into two sections, one along the real $`u`$-axis, the other one along the imaginary $`u`$-axis: $`\psi (\mathrm{r}\mathbf{)}\mathbf{=}𝝍_{\mathrm{𝐧𝐞𝐚𝐫}}\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{+}𝝍_{\mathrm{𝐟𝐚𝐫}}\mathbf{(}\mathrm{r}\mathbf{)}`$. The contribution due to

$`\psi _{\mathrm{near}}(\mathrm{r}\mathbf{)}`$ $`=2\mathrm{}\mathrm{\Lambda }(\stackrel{~}{ϵ})\beta (\beta F)^3{\displaystyle _{2\mathrm{}\alpha ^2}^0}{\displaystyle \frac{u}{(\mathrm{}\pi u)^{3/2}}}\mathrm{}^{\mathrm{}\stackrel{~}{\rho }^2/u+\mathrm{}u(\stackrel{~}{\zeta }\stackrel{~}{ϵ})\mathrm{}u^3/12}`$ (33)
$`\mathrm{\Lambda }(\stackrel{~}{ϵ}){\displaystyle \frac{2\beta (\beta F)^3}{\pi ^{3/2}}}{\displaystyle \frac{\sqrt{2}\alpha }{\stackrel{~}{\rho }^2}}\mathrm{}^{\stackrel{~}{\rho }^2/(2\alpha ^2)}`$
is a purely real term which drops off very quickly with increasing distance $`\stackrel{~}{\rho }`$ from the source region. The more interesting far-field contribution $`\psi _{\mathrm{far}}(\mathrm{r}\mathbf{)}`$ can be exactly evaluated using the integral representation (23):

$`\psi _{\mathrm{far}}(\mathrm{r}\mathbf{)}`$ $`=2\mathrm{}\mathrm{\Lambda }(\stackrel{~}{ϵ})\beta (\beta F)^3{\displaystyle _0^{\mathrm{}}}{\displaystyle \frac{u}{(\mathrm{}\pi u)^{3/2}}}\mathrm{}^{\mathrm{}\stackrel{~}{\rho }^2/u+\mathrm{}u(\stackrel{~}{\zeta }\stackrel{~}{ϵ})\mathrm{}u^3/12}`$ (34)
$`=\mathrm{\Lambda }(\stackrel{~}{ϵ})G_{\mathrm{field}}(\stackrel{~}{𝝆},\mathrm{o}\mathbf{;}\stackrel{\mathbf{~}}{\mathit{ϵ}}\mathbf{)}\mathbf{.}`$
With the help of equation (21) we can cast the last equation into the form

$$\psi _{\mathrm{far}}(\mathrm{r}\mathbf{)}\mathbf{=}\mathbf{}\mathrm{\Omega }\mathbf{(}2\sqrt{𝝅}\mathrm{a}\mathbf{)}^{3\mathbf{/}2}\mathbf{}^{\mathbf{}\mathrm{m}\mathrm{a}^2\mathrm{E}\mathbf{/}\mathbf{}^2\mathbf{+}\mathrm{m}^2\mathrm{F}^2\mathrm{a}^6\mathbf{/}\mathbf{(}3\mathbf{}^4\mathbf{)}}\mathrm{G}_{\mathrm{𝐟𝐢𝐞𝐥𝐝}}\mathbf{(}\mathrm{r}\mathbf{,}\mathbf{}\frac{\mathrm{m}\mathrm{F}}{2\mathbf{}^2}\mathrm{a}^4\mathbf{;}\mathrm{E}\mathbf{)}\mathbf{.}$$
(35)
This expression displays a remarkable feature of the wave function $`\psi _{\mathrm{far}}(\mathrm{r}\mathbf{)}`$ originating from a Gaussian source: The extended Gaussian source can be replaced by a virtual point source of the same energy at a location shifted by $`m\mathrm{F}\mathrm{a}^4\mathbf{/}\mathbf{(}2\mathbf{}^2\mathbf{)}`$ from the centre of the Gaussian distribution, carrying the energy dependent weight $`\mathrm{\Lambda }(\stackrel{~}{ϵ})`$. From this relation, the expression for the currents due to (28) are conveniently found from the analogous expressions for a point source by just performing the indicated shifts. Neglecting $`\psi _{\mathrm{near}}(\mathrm{r}\mathbf{)}`$, the far-field current density reads according to equation (26)

$`j_z(𝝆,\stackrel{~}{ϵ})=16\sqrt{\pi }\mathrm{}\mathrm{\Omega }^2\beta ^3F^2\mathrm{}^{4\alpha ^2(\stackrel{~}{ϵ}4\alpha ^4/3)}`$
$`\times {\displaystyle \frac{\alpha ^3}{\stackrel{~}{\rho }^3}}\left\{\stackrel{~}{\zeta }[\mathrm{Ai}^{}(\stackrel{~}{ϵ}\stackrel{~}{\zeta }+\stackrel{~}{\rho })]^2+\beta \left[\stackrel{~}{\zeta }(\stackrel{~}{\zeta }\stackrel{~}{ϵ})+\stackrel{~}{\rho }^2\right][\mathrm{Ai}(\stackrel{~}{ϵ}\stackrel{~}{\zeta }+\stackrel{~}{\rho })]^2\right\}.`$ (36)
The same procedure yields the total current. However, since both $`\psi _{\mathrm{near}}(\mathrm{r}\mathbf{)}`$ and $`\sigma (\mathrm{r}\mathbf{)}`$ are purely real and only the imaginary part of $`\psi (\mathrm{r}\mathbf{)}`$ is needed for the evaluation of the total current (see equation (13)), the following expression obtained by shifting the energy in equation (27) is even an exact result:

$$J(\stackrel{~}{ϵ})=64\pi ^{3/2}\mathrm{}\mathrm{\Omega }^2\alpha ^3\beta \mathrm{}^{4\alpha ^2(\stackrel{~}{ϵ}4\alpha ^4/3)}\left\{[\mathrm{Ai}^{}(\stackrel{~}{ϵ})]^2\stackrel{~}{ϵ}[\mathrm{Ai}(\stackrel{~}{ϵ})]^2\right\}.$$
(37)
In the limit of extended Gaussian sources, a simple approximation to this formula is available that leads to a geometrical interpretation. We start out with a time dependent integral formulation of the total current that follows from equations (14) and (23) after the spatial integrations are performed:

$$J(\stackrel{~}{ϵ})=32\mathrm{}\mathrm{\Omega }^2\alpha ^3\beta \mathrm{}^{4\alpha ^2(\stackrel{~}{ϵ}4\alpha ^4/3)}\mathrm{Im}\left\{_0^{\mathrm{}}\frac{\mathrm{}u}{(\mathrm{}u)^{3/2}}\mathrm{}^{\mathrm{}u\stackrel{~}{ϵ}\mathrm{}u^3/12}\right\}.$$
(38)
The integral is evaluated in saddle point approximation. Assuming $`\alpha ϵ`$, we keep only the leading order terms of a Taylor expansion in the exponent and prefactor. The resulting current has Gaussian shape:

$$J_{\mathrm{sp}}(ϵ)=\frac{2\sqrt{\pi }\mathrm{}\mathrm{\Omega }^2\beta }{\alpha }\mathrm{}^{ϵ^2/(4\alpha ^2)}.$$
(39)
This expression is equivalent to the implicit representation

$$J_{\mathrm{sp}}(E)=\frac{2\pi }{\mathrm{}}^3\mathrm{r}\mathbf{|}𝝈\mathbf{(}\mathrm{r}\mathbf{)}\mathbf{|}^2𝜹\mathbf{(}\mathrm{E}\mathbf{+}\mathrm{F}\mathrm{z}\mathbf{)}\mathbf{.}$$
(40)
Evidently, the approximation (40) obeys the sum rule (17) for the total current $`J(E)`$. For extended sources, the energy dependence of $`J_{\mathrm{sp}}(E)`$ reflects the source structure: By the resonance condition $`E+Fz=0`$, the total current probes the density $`|\psi _0(\mathrm{r}\mathbf{)}\mathbf{|}^2`$ on different slices across the source.

## 4 Examples: Photodetachment and atom laser

As an application for the developed formalism, we want to discuss two physical systems that have recently undergone experimental evaluation.

### 4.1 Photodetachment

In photodetachment experiments, negatively charged ions are illuminated by a laser beam to release the surplus electron. If the photon energy closely matches the electron affinity of the ionic species, the detached electron starts out with a well-defined minuscule amount of kinetic energy $`E`$. Then, the size of the emitting ion is small compared to the initial electronic wavelength $`\lambda =h/\sqrt{2mE}`$, and details of the atomic structure cannot be resolved: The detached electron wave is solely characterized by its orbital angular momentum (which is in turn fixed by the selection rules of the underlying dipole transition), and allows for a description in terms of a point source $`\sigma (\mathrm{r}\mathbf{)}`$. For isotropic ($`s`$–wave) emission, the Dirac $`\delta `$–distribution $`\sigma _\delta (\mathrm{r}\mathbf{)}`$ (24) is a viable choice.

In a field-free environment, the electron is emitted simply into a spherical wave, $`\psi (\mathrm{r}\mathbf{)}\mathbf{}\mathbf{}^{\mathbf{}\mathrm{k}\mathrm{r}}\mathbf{/}\mathrm{r}`$. In this case, the quantum source model presented in section 2 recovers the well-established behaviour of the photodetachment cross section near threshold known as Wigner’s law  which states that $`J(E)\sqrt{E}`$. Recently, the question how the threshold behaviour of the photocurrent is altered in the presence of external fields in the interaction region has found considerable attention , and precision experiments were conducted to measure both the energy dependence of the cross section  and the corresponding photoelectron distribution  for photodetachment in a homogeneous electric field environment. Here, the electric force $`\mathrm{F}=e\mathrm{E}`$ accelerating the detached electrons allows for direct comparison with the results presented in section 3.2. The left panel in figure 1 displays the photocurrent measured by Gibson et al together with the source-theoretical prediction (27) first obtained in a different fashion by Fabrikant . The agreement is striking. Besides a slow onset below threshold indicating tunneling emission, the plot prominently features a “staircase” appearance of $`J(E)`$ modifying Wigner’s law. Although an explanation of this electric field induced effect in terms of the closed free-falling orbit has been offered , it is more accurately described as the remaining imprint of a remarkable interference pattern in the current density distribution $`j_z(\mathrm{r},E)`$ (26).

In a recent series of experiments , Blondel et alrecorded the spatial distribution of the photocurrent on a distant detector plane perpendicular to the applied electric field. One of the impressive images obtained using the “photodetachment microscope” is depicted in figure 2 (left panel), revealing an interference ring pattern of macroscopic size. In the source formalism, the electronic distribution should reflect the local current density $`j_z(\mathrm{r},E)`$ pertaining to the Green function $`G_{\mathrm{field}}(\mathrm{r}\mathbf{,}\mathrm{o}\mathbf{,}\mathrm{E}\mathbf{)}`$ (20) in a uniform force field. Indeed, an image calculated from (26) closely resembles the experimental result (centre panel in figure 2). For comparison also the corresponding lateral current profile is shown (right panel).

The conspicuous fringes find a simple semiclassical interpretation in terms of two-path interference: As first pointed out by Demkov , within the sector of classically allowed motion always two ballistic trajectories will connect the origin with a given location on the detector. Hence, the uniform electric field effectively acts as a two-slit interferometer , providing a sensitive device for the precise determination of electron affinities . Similar results are expected for point sources in parallel electric and magnetic fields where four-path interference takes place .

### 4.2 Atom laser

In section 2 we introduced quantum sources using a coupled two state model. This model may serve as a simplified description of the atom laser, a coherent beam of particles released from a trapped Bose-Einstein condensate (BEC) . The two states are realized by different hyperfine Zeeman levels of Rb. The state $`\psi _{\mathrm{trap}}(\mathrm{r}\mathbf{)}`$ is trapped by a magnetic field, whereas the continuum state $`\psi _{\mathrm{cont}}(\mathrm{r}\mathbf{)}`$ is not influenced by the trap but subject to gravitational attraction. These states are coupled through an oscillating magnetic field of adjustable frequency with a specific coupling strength $`\mathrm{}\mathrm{\Omega }`$. Near its minimum, the potential for the trapped state is approximately harmonic. For non-interacting particles, the ground state of the condensate in this potential is given by a oscillator wave function. In our discussion, we maintain the Gaussian shape of the condensate wave function $`\psi _0(\mathrm{r}\mathbf{)}`$, but increase its width $`a`$ in order to account for the repulsive atomic interaction.

The ensuing quantum source $`\sigma (\mathrm{r}\mathbf{)}`$ continuously releases Rb atoms (mass $`m`$) with an initial energy $`E=2\pi \mathrm{}\nu `$ determined by the frequency of the perturbation. These particles are subsequently accelerated by the gravitational force $`F=mg`$ ($`g9.81`$m/s<sup>2</sup>). From section 3.3 it is possible to predict the efficiency of this process (the total particle current) as well as the spatial distribution of atoms (their current density profile). Experimental data concerning the number of remaining condensate atoms $`N(T)`$ after $`T=20`$ms of atom laser operation is available . Obviously, this number is related to the current by

$$N(T)=N(0)\mathrm{exp}[J(E)T],$$
(41)
where $`N(0)`$ denotes the initial number of atoms in the BEC and $`J(E)`$ the total current. Besides the gravitational force, the relevant parameters entering the theoretical prediction for $`J(E)`$ in equation (37) are the coupling strength $`\mathrm{}\mathrm{\Omega }`$ and the Gaussian width $`a`$. In figure 1 (right panel), the calculated number of remaining atoms (41) is compared to the experimental measurement by Bloch et alreported in . The coupling frequency $`\mathrm{\Omega }`$ used for the calculation is fixed by the sum rule (17) applied to the experimental data, and the effective width $`a=2.8\mu `$m (that is actually largely governed by atomic repulsion in the BEC) is obtained from a fit. Contrary to the case of photodetachment, the current characteristics faithfully reproduces the Gaussian shape of the source, as stated by the approximation obtained by slicing the condensate at height $`z=E/F`$ (40). However, according to the exact expression for $`J(E)`$ (37), source theory predicts a dramatic change in behaviour of the total current for smaller condensate sizes as illustrated in figure 3. The plots show both the analytic solution $`J(E)`$ and the corresponding approximation $`J_{\mathrm{sp}}(E)`$ for various source widths $`a`$. According to the sum rule (17), the area under all curves is the same. For $`a>1\mu `$m, both models yield almost identical curves. However, for smaller condensates the differences become noticeable and for $`a<0.4\mu `$m, the slicing model fails completely: $`J(E)`$ becomes asymmetric with respect to $`\nu =0`$, and oscillations in the current are prominent. These features are familiar from the photocurrent discussed in the previous section, where we related them to two-path interference in a uniform field (figure 2).

To examine if similar interference fringes occur also in an ideal atom laser beam, we compute the current density profiles for the set of Gaussian sources displayed in figure 3 from (3.3). The results from this calculation are shown in figure 4 where we choose as initial energy $`E=2\pi \mathrm{}\nu `$ with $`\nu =2.5`$kHz. The distance from the source is fixed at $`z=1`$mm. In this figure, a distinct ring pattern in the current density prevails for $`a0.4\mu `$m. The number of fringes diminishes with increasing source width, until for $`a0.8\mu `$m the current profile attains an increasingly narrow Gaussian shape. To interpret this behaviour, we first note that for an extended source region, the simple concept of two interfering paths originating from a single point in space is not readily applicable. Recalling the particular property of a Gaussian source to act as a virtual point source shifted in space (35), we may recover the concept of interfering paths. However, the effective initial kinetic energy decreases with growing source size (31) and becomes negative for $`E<mF^2a^4/(2\mathrm{}^2)`$, leading to a “virtual” tunneling source that emits a beam of Gaussian profile. Its properties are discussed in detail in .

## 5 Conclusion and outlook

Quantum sources that are inserted into the Schrödinger equation provide a convenient and practical tool to assess and solve scattering problems in external potentials. Specifically, we studied point-like and Gaussian quantum sources embedded within a three-dimensional homogeneous force field, and analytical solutions for the resulting particle distribution and total current were obtained. For point sources, the model is in excellent agreement with data gained from near-threshold photodetachment experiments conducted in the presence of an electric field. Available measurements on continuous atom laser beams are in reasonable accordance with the theory presented for an extended source. Dependent on the condensate size, we predict the appearance of a ring pattern related to two-path interference in the atom laser beam released from a single ideal Bose-Einstein condensate.

A modification of the presented theory to comprise sources with definite angular momentum is feasible and will be the subject of a forthcoming publication. Physical applications of this extension include photodetachment experiments involving $`p`$-wave emission and the effects of vortices in an ideal Bose-Einstein condensate on the outcoupled atom laser beam.

Experimental data on near-threshold photodetachment experiments was kindly provided by C. Blondel, N. D. Gibson and C. W. Walter. We appreciate useful discussions with these authors as well as P. Kramer, W. Becker, T. Esslinger and T. Hänsch. We also thank Kilian Bracher for his patience during the preparation of this paper. Partial financial support by the Deutsche Forschungsgemeinschaft is gratefully acknowledged.

## References


text:
# References

$`N^{}`$ Masses from QCD Sum Rules

Xinyu Liua and Frank X. Leea,b

aCenter for Nuclear Studies, Department of Physics,
The George Washington University, Washington, DC 20052, U.S.A.
bJefferson Lab, 12000 Jefferson Avenue, Newport News, VA 23606, USA

(Received: )
We report $`N^{}`$ masses in the spin-1/2 and spin-3/2 sectors using the method of QCD Sum Rules. They are based on three independent sets derived from generalized interpolating fields. The predictive ability of each sum rule is examined by a Monte-Carlo based analysis procedure in which all three phenomenological parameters (mass, coupling, threshold) are extracted simultaneously. A parity projection technique is also studied.

The QCD Sum Rule method  is a time-honored method that has proven useful in revealing a connection between hadron phenomenology and the non-perturbative nature of the QCD vacuum via only a few parameters (the vacuum condensates). It has been successfully applied to a variety of observables in hadron phenomenology, providing valuable insights from a unique, QCD-based perspective, and continues an active field (try a keyword search with ’QCD Sum Rule’). The method is analytical (no path integrals!), is physically transparent (one can trace back term by term which operators are responsible for what), and has minimal model dependence (Borel transform, and a continuum threshold). The accuracy of the approach is limited due to limitations inherent in the operator-product-expansion (OPE), but well understood.

Our goal is to explore the possibility of using the method to understand the N\* spectrum. The calculation of baryon masses in the approach is not new . Here we focus on the excited states and emphasize the predictive ability of the method for N\* properties based on careful analysis, using a rigorous Monte Carlo-based  numerical analysis procedure that treats all three phenomenological parameters (mass, coupling, threshold) as free parameters and extracts them simultaneously with error bars. In particular, we study the low-lying states in the spin-1/2 and spin-3/2 sectors with both positive and negative parity. A similar analysis for the baryon decuplet has been done .

The starting point is the time-ordered, two-point correlation function in the QCD vacuum:

$$\mathrm{\Pi }(p)=id^4xe^{ipx}0|T\{\eta (x)\overline{\eta }(0)\}|\mathrm{\hspace{0.17em}0},$$
(1)
where $`\eta `$ is the interpolating field that has the quantum numbers of the baryon under consideration. We consider the most general current for the nucleon with $`I(J^P)=\frac{1}{2}\left(\frac{1}{2}^+\right)`$,

$$\eta _{1/2}^N(x)=2\left[ϵ_{abc}\left(u^{aT}(x)C\gamma _5d^b(x)\right)u^c(x)+\beta ϵ_{abc}\left(u^{aT}(x)Cd^b(x)\right)\gamma _5u^c(x)\right].$$
(2)
Here $`C`$ is the charge conjugation operator, the superscript $`T`$ means transpose, and $`ϵ_{abc}`$ makes it color-singlet. The real parameter $`\beta `$ can be varied to achieve maximal overlap with the state in question. The choice advocated by Ioffe  and often used in QCD sum rules studies corresponds to $`\beta =1.0`$. It is well-known that a baryon interpolating field couples to states of both parities, despite having an explicit parity by construction. The results below will show that $`\beta `$ can be varied to saturate a sum rule with either positive or negative parity states. For states with $`I(J^P)=\frac{1}{2}\left(\frac{3}{2}^+\right)`$, we consider

$$\eta _{3/2,\mu }^N(x)=ϵ_{abc}\left[\left(u^{aT}(x)C\sigma _{\rho \lambda }d^b(x)\right)\sigma ^{\rho \lambda }\gamma _\mu u^c(x)\left(u^{aT}(x)C\sigma _{\rho \lambda }u^b(x)\right)\sigma ^{\rho \lambda }\gamma _\mu d^c(x)\right].$$
(3)
The interpolating fields for $`\mathrm{\Sigma }`$, $`\mathrm{\Lambda }`$ and $`\mathrm{\Xi }`$ can be obtained by appropriate substitutions of quark fields under SU(3) color symmetry or flavor symmetry.

With two kinds of interpolating fields, three possible correlation functions can be constructed: the correlator of generalized spin-1/2 currents $`\eta _{1/2}`$ and $`\overline{\eta }_{1/2}`$, the mixed correlator of generalized spin-1/2 current $`\eta _{1/2,\mu }=\gamma _\mu \gamma _5\eta _{1/2}`$ and the spin-3/2 current $`\overline{\eta }_{3/2,\nu }`$, and the correlator of spin-3/2 currents $`\eta _{3/2,\mu }`$ and $`\overline{\eta }_{3/2,\nu }`$. From them, 11 independent sum rules emerge which can be used to study $`1/2\pm `$ and $`3/2\pm `$ states.

Table 1 shows the predictions for $`1/2+`$ states from the chiral-odd sum rules at the tenser structure $`\gamma _\mu p_\nu \widehat{p}`$, using the Monte-Carlo analysis. Sum rules fall into two categories: one with odd-dimension operators (chiral-odd) and the other with even-dimension operators (chiral-even). The predictions compare favorably with the observed values, with an accuracy of about 100 MeV. The couplings come as by-products which are useful in the calculation of matrix elements because they enter as normalization. Table 2 shows the predictions for $`3/2`$ states.

One drawback in the conventional approach is that states with both parities contribute in the sum rules. Although sometimes one can saturate a sum rule with a certain parity by adjusting $`\beta `$, as done above, it is desirable to separate the two parities exactly. This can be achieved by replacing the time-ordering operator $`T`$ in the correlation function in Eq. (1) with $`x_0>0`$, and constructing sum rules in the complex $`p_0`$-space in the rest frame ($`\stackrel{}{p}=0`$. This is equivalent to a parity projection technique used in lattice QCD calculation of N\* masses . Table 3 shows the predictions for $`1/2`$ states in this method. The results are much improved, as indicated by the smaller error bars and very wide Borel regions. The agreement with experiment is excellent. To further investigate the origin of splittings between parity partners, we show in Figure 1 the mass splittings between $`N_{\frac{1}{2}}`$ and $`N_{\frac{1}{2}+}`$ as a function of the quark condensate (the order parameter of spontaneous chiral symmetry breaking). One can see a clear decrease in the splitting with decreasing quark condensate, in the range that the sum rule does not break down.

In conclusion, we demonstrated the predictive power of QCD sum rules for N\* masses in the low-lying $`1/2\pm `$ and $`3/2`$ sectors, with an accuracy on the order of 5 to 10%. The parity separation method is promising. We are extending it to the spin-3/2 sector. More analysis is under way to understand the details of the splitting patterns across particle channels and parities, in terms of explicit and dynamical chiral symmetry breaking.

Acknowledgments: This work is supported in part by U.S. Department of Energy under Grant DE-FG03-93DR-40774.


text:
# Screening Masses in Dimensionally Reduced (2+1)D Gauge Theory

## 1 Introduction

We present a numerical study of a 2D SU(3) gauge theory with adjoint scalar fields, defined by dimensional reduction of pure gauge QCD in (2+1)D at high temperature. We show that the reduced model not only reproduces Polyakov Loops and their correlations but also gives a good approximation for the spatial string tension . We also show that the correlations between Polyakov loops are saturated by two colourless bound states. Their contributions in correlation functions of local composite operators $`\varphi _n`$ respectively of degree $`n=2p`$ and $`2p+1`$ in the scalar fields ($`p=1,2`$) fulfill factorization. The contributions of two particle states are detected. Their size agrees with the estimates based on a meanfield-like decomposition of the $`p=2`$ operators into polynomials in $`p=1`$ operators. In contrast to the naive picture of Debye screening, no sizable signal in any $`\varphi _n`$ correlation can be attributed to $`1/n`$ times a Debye screening length associated with $`n`$ elementary fields. These results are quantitatively consistent with the picture of scalar “matter” fields confined within colourless boundstates whose residual “strong” interactions are very weak .

## 2 Dimensional Reduction and its Validity Region

The reduced lattice action $`S_{eff}`$ results from integrating out the infrared convergent non-static modes of the gauge fields of the $`(2+1)D`$ theory at temperature $`T`$ and coupling $`g_3`$. $`S_{eff}`$ depends on $`2D`$ gauge fields and on a “Higgs” field (noted $`\varphi (x)`$), the static components respectively of the spatial and time $`3D`$ gauge fields. In the large $`T`$ limit and for momenta $`pT`$ (large distance physics), $`S_{eff}`$ can be written (see  for details)

$$S_{eff}=S_U+S_{U,\varphi }+V(\varphi ).$$

Here $`S_U`$ is pure gauge, $`S_{U,\varphi }`$ is the gauge invariant $`\varphi `$ kinetic term, and $`V(\varphi )`$ is a local potential involving the quadratic and quartic self-couplings $`h_2,h_4`$, which are computed in  as functions of $`g_3`$ anf $`T`$ or, equivalently - of the $`(2+1)D`$ lattice parameters: coupling $`\beta _3`$, time-direction extension $`L_0`$ and spacing $`a`$

$$\beta _3=\frac{6}{ag_3^2};L_0=\frac{1}{aT};\tau \frac{T}{g_3^2}=\frac{\beta _3}{6L_0}.$$

To determine the region of validity of the dimensional reduction, we measured correlations of the Polyakov Loops, which are static operators

$$L(\overline{x})=\frac{1}{3}Trexp(i\varphi (\overline{x})/\sqrt{\tau }),$$

and the string tension, extracted from the spatial Wilson Loops. We performed the $`2D`$ simulations on a $`32^2`$ lattice with $`L_0=4`$, using Multi-hit Metropolis as well as Hybrid Metropolis-Heatbath algorithms. The method turned out to be valid for temperatures down to $`T=1.5T_c`$, $`T_c`$ being the deconfinement temperature of the $`(2+1)D`$ model  (Fig.1) In order to make sure that we are close to the scaling region, we also performed some measurements with a lattice spacing twice smaller. That justifies keeping $`L_0=4`$ and comparing our $`2D`$ data with the $`(2+1)D`$ data of .

## 3 General properties of the reduced model

The system has a strong first order phase transition with respect to $`R_\tau `$, the imaginary time inversion symmetry of the original model, i.e. the $`\varphi \varphi `$ symmetry, for which $`tr\varphi ^3`$ is an order parameter. We find that in the thermodynamical limit the parameters of the reduced model correspond to a point in the $`\mathrm{𝑏𝑟𝑜𝑘𝑒𝑛}`$ $`R_\tau `$ phase (but very close to the transition line). To avoid getting into the broken phase we start with weak field configurations, and check that the system stays in the (metastable) phase monitored by $`<tr\varphi ^3>=0`$. The phase diagram in the $`h_2,aT`$ plane is sketched in Fig.2 : at two temperatures the value of the quadratic self coupling $`h_2`$ at the transition is compared with that for the reduced model, and the phases are indicated.

Careful study of the correlations

$$\varphi _{n,m}Tr\varphi ^n(x)Tr\varphi ^m(y)$$

reveals two channels called $`S`$ and $`P`$ (Fig.3), associated with operators respectively even and odd under $`R_\tau `$ i.e. in $`\varphi `$. The mass $`M_S`$ measured in the even channel agrees with that measured from Polyakov loops correlations (Fig. 1), in which the lowest power in $`\varphi `$, namely 2, dominates.

The ratio of the corresponding screening masses does not show any clear tendency, being 1.8, 2.0, 1.7 and 1.6 in order of increasing temperature. It may still go to the value of 1.5 at a very high temperature as expected from a naive composite gluon picture.

One may also study the operators which change/do not change the sign under the other symmety operations, under which the action is invariant, e.g. reflection along one of the axis. Such operators however include both gauge and higgs operators. As it may be seen from the Fig.3 the correlation between the plaquette and the $`Tr\varphi ^2`$ (triangles) is several orders of magnitude smaller than the $`\varphi _{2,2}`$. Thus such measurements require significantly higher computational power and are in progress.

## 4  Free Particles Model

By comparing the size of the three different correlations, belonging to $`S`$ and $`P`$ channels we were able to show that the residue factorisation holds, as expected on general grounds when one particle propagates between two different states. This may be demonstrated by the following quantity:

$$X_n\frac{\varphi _{n,n}(r)\varphi _{n+2,n+2}(r)}{\varphi _{n,n+2}^2(r)}.$$

It should go to one at large $`r`$. Deviations at shorter distances are to a large extent compatible with the propagation of two particles, namely two $`S`$ or $`S`$ and $`P`$ respectively in $`S`$ and $`P`$ channels. A Wick-like treatment in the mean field approximation leads to, for example, the following result for the $`\varphi _{4,4}`$

$$\varphi _{4,4}(r)=\left(\frac{5}{4}\right)^2\left[\varphi _2^2\varphi _{2,2}(r)+\frac{1}{2}\varphi _{2,2}^2(r)\right]$$

The measured values of $`X_2`$ and those $`\stackrel{~}{X}_2`$ which include the two $`S`$ correction to $`\varphi _{4,4}`$ are successfully compared in Fig.4.


text:
# Thermodynamic control and dynamical regimes in protein folding

## I Introduction

In the early sixties, the Nobel Laureate Christian Anfinsen showed through in vitro experiments that denaturated proteins can refold to their original native structure in the absence of any catalyst . This suggested that protein folding (PF) can be a spontaneous, first-order process, and that the only information required for the protein sequence to fold correctly is the sequence itself. Thus, in Anfinsen‘s perspective, sequence is the only determinant of the rates and mechanisms of folding. Soon after these discoveries, Levinthal pointed out that a random search of the conformational space, as implied by Anfinsen’s thermodynamic hypothesis, could not explain the time scale of folding as observed in Nature . To bypass this paradox, Levinthal proposed a kinetic view, that proteins must fold through some directed process, whose nature could involve for instance, the existence of folding pathways. The latter do not necessarily imply a fixed sequence of events in folding, nor do they require the existence of observable folding intermediates.

In the late 1980’s, Brygenlson and Wolynes  introduced the concept of energy landscape—the free energy as a function of protein conformation—as an attempt to reconcil the kinetic and thermodynamic views of PF. The ’topology’ of the landscape characterizes the folding kinetics through the existence of folding pathways. In Fig. 1 we show a cross section of the energy landscape of a hypothetical random heteropolymer: as a consequence of the existence of numerous local energy minima these sequences tend to behave as highly frustrated systems. Nevertheless, it has been shown that a very small fraction of random sequences are able to stably fold to what can be considered their native states (a deep energy minimum of the energy landscape), in a biologically acceptable timescale .

Dill and co-workers  proposed that a stable, fast folding protein sequence must satisfy two essential requirements: thermodynamic stability meaning the existence of a deep global minimum in the energy landscape and kinetic accessibility meaning the existence of a basin of attraction sloping toward that minimum. This basin of attraction, first proposed by Leopold et al  has become one of the most important concepts in protein folding dynamics and is commonly known as the folding funnel.

In 1993, Shakhnovich and Gutin  developed a design method with the purpose of creating protein like sequences, that is, sequences that fold fast and stably to their respective native structures. The method is based on the thermodynamic stability requirement, and was inspired by the behavior displayed by that very small fraction of protein like random sequences. Shakhnovich  claims that a thermodynamic driven sequence selection actually solves the kinetic problem as well, which in turn suggests a correlation between thermodynamic stability and kinetic accessibility. This design method has been widely used to study the folding dynamics of protein sequences whose length ranges from a few to at least 80 beads in simple lattice models.

Is it possible to fold longer protein chains ($`>80`$ amino acids) using the thermodynamic stability as the unique driver of sequence design? This open question was the starting point and initial motivation for the present paper. As in previous studies, Monte Carlo simulations of a simple lattice model were used to tackle the problem. In the present case we particularly focus on the effects of native state structure on the folding dynamics.

This paper is organized as follows. Sec. II reviews the model as well as the numerical methods used to sample both conformational and sequence space. In Sec. III the numerical results are presented. We start by studying the dependence of the folding time on temperature and then explore the extent to which the former is a sequence specific kinetic property. Then, we present evidence for the existence of two distinct dynamical regimes in PF. Finally, for sequences which to fold in accordance to what we call the first regime, we explore the effects of stability on folding dynamics and also how it correlates with kinetic accessibility. In Sec. IV we make some final comments and conclusions.

## II Models and Methods

### A Folding in conformational space

Part of the contribution of computational physics to protein folding includes several findings obtained in the scope of simple lattice models. Most generally, these models consider a coarse-grained description of the protein, reduced to its backbone structure through a ’bead & stick’ representation. Each bead is ascribed a certain chemical identity representing an amino acid type, while each stick stands for the peptide bond that covalently connects amino acids along the polypeptide chain. This structure is allowed to move in a three dimensional infinite lattice, subjected to excluded volume constraints and exploring the conformational space in accordance with a kink-jump dynamics obeying the restriction that no bond length changes (Fig. 2).

The energy of a conformation is given by the contact Hamiltonian

$$H(\{\sigma _i\},\{\stackrel{}{r_i}\})=\underset{i>j}{\overset{N}{}}ϵ(\sigma _i,\sigma _j)\mathrm{\Delta }(\stackrel{}{r_i}\stackrel{}{r_j}),$$
(1)
where $`\{\sigma _i\}`$ represents an amino acid sequence, $`\sigma _i`$ standing for the chemical identity of bead $`i`$, while $`\{\stackrel{}{r_i}\}`$ is the set of bead coordinates that define the conformation in question. The contact function $`\mathrm{\Delta }`$ equals $`1`$ if beads $`i`$ and $`j`$ are in contact but not covalently linked and is $`0`$ otherwise. We follow many previous studies in taking the interaction parameters $`ϵ`$ from the $`20\times 20`$ Myazawa-Jerningan matrix, derived from the distribution of contacts in native proteins . Eq. (1) defines an energy function in conformational space whose graph is the energy landscape. The energy landscape is explored via the Metropolis Monte Carlo (MC) acceptance rule. This means that downhill transitions (that lower the energy) are accepted with probability unity and uphill transitions with probability proportional to the Boltzmann factor. Thus if $`\mathrm{\Gamma }_A`$ and $`\mathrm{\Gamma }_B`$ are two distinct conformations, and $`\mathrm{\Delta }H=H_AH_B`$ is the energy difference between the states defined by these conformations,

$$P_{\mathrm{\Gamma }_A\mathrm{\Gamma }_B}=\{\begin{array}{cc}1\hfill & \text{if }\mathrm{\Delta }H<0\hfill \\ \mathrm{exp}[\mathrm{\Delta }H/k_BT]\hfill & \text{if }\mathrm{\Delta }H0,\hfill \end{array}$$
(2)
where $`P`$ is the transition probability, $`T`$ the temperature and $`k_B`$ the Boltzmann constant.

### B Design in sequence space

The first step at the design stage is the choice of the target structure. A target is a maximally compact and otherwise arbitrary structure such as the one shown in Fig. 3. Maximally compact structures maximize the number of contacts for a certain chain length and therefore minimize the degeneracy of the Hamiltonian (1). The goal of the design process is, given a target, to find a sequence that folds to it efficiently, and we follow Shakhnovich and Gutin  in attempting this by seeking the sequence with the lowest possible energy in the target state, as given by Eq. (1). For this purpose, target’s co-ordinates are quenched and the energy of Eq. (1) must be annealed with respect to the sequence variables. This naturally leads to the idea of simulated annealing in sequence space; starting from a random initial sequence, transitions between different sequences are successively attempted—different sequences are generated by randomly permutating pairs of beads—along with a suitable annealing schedule. If $`S_A`$ and $`S_B`$ are two different sequences the transition probability, $`P_{S_AS_B}`$, comes given Eq. (2) with the temperature replaced by $`T_i=\alpha T_{i1}`$ and $`0<\alpha <1`$. This optimization procedure has been coined simulated annealing in sequence space. It was the first successful procedure to design protein sequences.

## III In virtuo results

### A Finding the optimal folding temperature

For each number of monomers $`N=27`$,$`36`$,$`48`$,$`64`$,$`80`$ and $`100`$ we found $`5`$ different maximally compact target structures by homopolymer relaxation. This method is an efficient way to systematically find kinetically accessible maximally compact structures and was previously used by Abkevich et al in  for 36 bead long targets. Then, for each target we prepared a set composed of $`30`$ sequences by applying the Shakhnovich method as previously outlined. Next, we went on to determine the optimal folding temperature, $`T_{fold}`$. For this purpose, a designed sequence at each $`N`$ was randomly selected and subjected to MC folding simulations at several temperatures. For $`N=27,36`$,$`48`$ and $`64`$ a set of 50 MC runs was performed for each temperature and the folding time $`t`$ was taken as the value of the mean first passage time (FPT) to the target averaged over the 50 MC runs. Results plotted in Fig. 4(a) show that there is an optimal folding temperature, $`T_{fold}`$, where folding to the target structure proceeds relatively fast. However, away from this optimum, both at higher and lower temperatures the process gets increasingly slower. In the first case the protein sequence tends to behave like a random heteropolymer rapidly fluctuating between unfolded states. In the second case the folding kinetics gets slower because there is a high probability for the chain to get trapped into metastable states and folding entails overcomming the corresponding energy barriers .

For $`N=80`$ and $`N=100`$ the number of successful folding runs per each studied temperature, was only one half of the attempted total. For this reason, we choose $`T_{fold}`$ as the temperature where the highest ratio of folding success could be observed.

It has been claimed that the folding time and temperature are both sequence specific parameters . To investigate this issue, five 48 bead long sequences were randomly selected (one sequence per target) and their folding behavior was studied over a temperature range as shown in Fig. 4(b). These show that whilst folding to the target can be quite target and (or) sequence dependent, the optimal folding temperature is close to a self-averaging quantity in our simulations. It should be emphasised that our sequence design preserved overall chemical composition, in contrast to earlier work  which for unrestricted binary alphabet sequences found the optimal temperature to be more sequence dependent.

### B Dependence of the folding probability on folding time: evidence for two folding regimes.

We have explored the time dependence of folding for the different chain lengths $`N`$ each at their respective optimal folding temperature $`T_{fold}(N)`$. Specifically we report in Fig. 5 the probability $`P_{fold}(t)`$ of the chain having visited its target conformation after time $`t`$. A first look at the graph suggests that for $`N`$ up to $`64`$ the curves appear to be functionally similar. A scaling factor of the form $`t^{^{}}=(N^{^{}}/N)^\alpha t`$ translates in the logarithmic plot to a shift

$$\mathrm{log}t^{^{}}=\mathrm{log}t+\alpha \mathrm{log}\frac{N^{^{}}}{N}.$$
(3)
Taking $`\alpha =5`$ (and $`N^{^{}}=48`$) the shifted curves $`N=27`$, $`36`$, $`48`$ and $`64`$ superimpose well as shown in Fig. 6.

For $`N80`$ this superposition regime breaks down and the asymptotic value of $`P_{fold}(t)`$ decreases quite considerably. Fig. 7 shows that the break in the folding behaviour is associated with the onset of target-dependence of the folding curves, where we have computed $`P_{fold}(t)`$ separately for each of the five targets at both $`N=64`$ and $`N=100`$. For $`N=64`$ all the targets exhibit a similar functional dependence of $`P_{fold}`$ on $`\mathrm{log}(t)`$. All appear consistent with asymptotic values of $`P_{fold}1`$ and also the dispersion of the folding time is small. However, for $`N=100`$ four out of the five targets have apparent asymptotics $`P_{fold}1`$ and there is considerably larger dispersion of the folding time.

One possible explanation for this change in behaviour which we have ruled out, is that for $`N80`$ the optimal folding temperature might become a target sensitive parameter. To test this hypothesis, we randomly selected five 100 bead long sequences (one per each target), and ran 20 folding simulations per each value of the temperature in a certain temperature range. Fig. 8 shows how foldicity, defined as the fraction of successful folding runs over the total number of attempted runs, changes with inverse temperature for each target. Except for target 5, all the others exhibit a maximum value of foldicity at what we considered the optimal folding temperature. Target 5 marginally shows a shallow minimum and is in any case the fastest and most successful to fold in our previous results (Fig. 7(b)), so we can safely rule out target sensitive optimal folding temperature as the cause of target sensitive folding performance.

A primary conclusion that can be drawn from these results is that for $`N80`$ folding dynamics becomes target selective, certain targets being more kinetically accessible than others. Having analised only five targets per chain length, we are not in a position to characterise quantitatively the resulting distribution of behaviour. Nevertheless, the emergence of this new dynamical feature is a clear indication that for $`N80`$ thermodynamic stability is not the dominant drive in folding, and in particular it does not solve the kinetic accessibility problem as it has been previously suggested.

### C Folding kinetics-dependence of the folding time ($`t`$) on the chain length ($`N`$)

The folding time $`t`$ is a kinetic property that measures how fast a protein sequence folds into its native state from an initial unfolded coil. It is known that the fastest simple, single domain protein folds a million time faster than the slowest . However, and despite this broad kinetic spectrum, there seems to be a general consensus among biochemists that protein kinetics falls into two main general classes. The analysis of experimental data collected in the course of the last ten years has put forward the theory that proteins smaller than 100 amino acids are committed to follow a two-state (or single exponential) kinetics. The transition state is the only kinetically important intermediate and conformational searching is the only factor limiting folding speed. Bigger proteins, on the other hand generally fold in agreement with a mutiexponential kinetics. The latter often involves fast collapse into kinetic traps and subsequent slower barrier climbing out of the traps. This generates an overall process characterised by the existence and accumulation of more than one important kinetic intermediate. Our results are in a broad agreement with this scenario, and the plot of $`(1P_{fold})`$ in Fig. 9 supports identifying our regime for $`N<80`$ with single exponential kinetics.

Recall from Fig. 6, that tuning $`\alpha `$ to 5 in Eq. (3) nicely superimposes the curves of $`P_{fold}`$ vs $`\mathrm{log}t`$ for $`N`$ up to 64. This suggests that in our first regime a scaling law of the type $`tN^5`$ appropriately describes the dependence of the folding time, $`t`$, with the chain length, $`N`$. The plot of $`\mathrm{ln}t`$ vs $`\mathrm{ln}N`$ in Fig. 10 confirms (with a significant correlation of 0.99) an exponent of 5.27.

Note that for $`N80`$ the mean FPT does not yield a correct estimate of the folding time because the value of $`P_{fold}`$ does not tend to one in the limit of large $`t`$. Therefore we can only analyse the dependence of $`t`$ on $`N`$ for $`N80`$.

A scaling law of the form $`tN^4`$ was suggested by a previous estimate by Gutin et al  from folding simulations to targets which are not maximally compact structures. The fact that these targets have a higher kinetic accessibility than the ones we considered might explain the weaker dependence obtained for the folding time on the chain length.

### D Effects of stability on folding dynamics

In this section we explore the extent to which stability, as measured by the sequence energy in the target affects the folding performance of proteins in our first regime. For this purpose we studied the MFPT to five target states of several 48 bead long sequences whose training was handicapped by fixing a priori a certain fraction $`r_{fix}`$ of the beads. We designed three sets of 30 sequences per target, each set corresponding to an $`r_{fix}`$ of $`0.01`$, $`0.17`$ and $`0.25`$ respectively. This biases the design procedure to sequences higher in energy as $`r_{fix}`$ increases allowing us to explore an energy range of $`\mathrm{\Delta }E5`$. The MC folding simulations were again performed at $`T_{fold}`$ and proceeded up to $`n_s=9\times 10^8`$ MC steps or until folding was observed. Firstly we analyse the effects of stability on foldicity. In Fig. 11, the main plot shows how foldicity changes with $`r_{fix}`$, while in the inner plot, the averaged mean sequence energy is plotted against the same parameter. It can be seen that foldicity is insensitive to raising the energy up to an average value of $`E19`$ (corresponding to $`r_{fix}=0.17`$) but above this threshold it sharply decreases. We should stress however that $`E19`$ is still well below the threshold heteropolymer energy, $`E_C`$ , for this specific chemical composition $`E_C=7.3849952\pm 1.7438`$ where the average is taken over the five considered targets.

Fig. 12 shows the folding probability vs time for each value of $`r_{fix}`$. It can be seen that while the $`r_{fix}=0.17`$ curve is only shifted from the $`r_{fix}=0`$ and $`r_{fix}=0.1`$ curves (which translates in a slower folding dynamics), for $`r_{fix}>0.17`$ the folding regime clearly breaks away. Curiously, the curves corresponding to $`r_{fix}=0`$ and $`r_{fix}=0.10`$ nicely superpose. In energetic terms this translates into a break in the folding regime for energies higher than $`E19`$.

Taken together these results suggest that some degree of stability is a sufficient condition for folding, controlling and efficiently driving the dynamics of small protein sequences. This in turn agrees with the scenario of folding being essentially a downhill process to the native state (energy minimum). However, designing sequences that provide the lowest energy in the target seems to be a superflous constraint.

### E Stability and kinetic accessibility

The picture we can draw from the results presented so far is that for sequences whose length does not exceed 80 amino acids, thermodinamically oriented design ensures successful folding to the targets. As previously stated, it has been claimed  that not only do these sequences fold stably (in the sense of allowing a high target average time occupancy), but they also fold quicker, which suggests a correlation (at least to some extent) between stability and kinetic accessibility.

Fig. 13 shows an accessibility-stability plot; accessibility is measured by the folding time $`t`$ (averaged mean FPT over 10 simulation runs) and each point represents a 48 bead long sequence with energy $`E`$ that folds to the target in time $`t`$.

Sequences constrained by different values of $`r_{fix}`$ are distinguished.

The graph strongly indicates that the quickest folders are not necessarily the most stable sequences. In a previous report, Fink and Ball ,, . showed through the study of a convenient ensemble of 27 bead long sequences, that in the region of sufficient thermodynamic stability, the latter is in conflict with optimal accessibility, and that a significant increase in kinetic performance will be achieved if a marginal increase in the target’s energy is allowed.

In order to investigate how stability and accessibility correlate for 48 bead long protein sequences, we prepared an ensemble of $`1000`$ sequences, but instead of freezing all of them, some were annealed to some temperature different from zero. This allows us to scan a representative fraction of the accessibility-stability phase space. Results are plotted Fig. 14, where once again we are taking $`t`$ as the averaged FPT over 10 simulation runs. The graph shows that the connection between stability and accessibility, is not that of a simple correlation. In particular, it can be seen that although the quickest folders appear in an energy range of high stability ($`22<E<23`$), the most stable sequences do not show highest accessibility.

## IV Conclusions

The assumption that ‘target structure‘ could be an important parameter in the dynamics of protein folding, and its subsequent introduction in the folding simulations of a simple lattice model, made it possible to discriminate between two distinct regimes in the dynamics. The first regime well describes the folding of small protein molecules, and its kinetics appears to be single exponential. In this case, conformational search must be the only factor limiting folding speed. Folding time scales with chain length as $`tN^5`$ in this regime. On the other hand, the folding of protein sequences bigger than 80 amino acids appears to be target sensitive with prone to a dynamics which we might interpret as the falling in kinetic traps strongly delaying folding to the target.

The extent to which stability, as measured by the sequence energy in the target, controls folding of proteins that fall in the first regime was investigated. Results agree with the idea that for small protein molecules, stability is a necessary and sufficient condition for successful folding. However, desigining sequences for minimal energy in the target conformation appears to be superfluous.

The controversial claim that the most stable sequences are also the quickest folders was investigated. Notwithstanding the fact that this is a delicate issue given the considerable dimension of sequence space and the difficult task of suitably sampling it, our results (taken from 1000 sequences) strongly indicate that the correlation between stability and accessibility is essentially small.

As a general conclusion we can say that there is much more than thermodynamics in protein folding. In particular for long protein chains it is evident that target geometry matters and thermodynamic factors are not the sole determinant of folding performance.

There is a growing idea among biologists, that structural factors are a key point in protein folding dynamics. In this context and in the scope of lattice models, it is urgent to test the correlation that biochemists find between CO (contact order–the average sequence separation among contacting residue pairs) and folding rates.

###### Acknowledgements.

The authors would like to thank Dr. Thomas M. Fink for helpful suggestions. P.F.N. Faisca would like to thank Programa Praxis XXI for finantial support.