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# Conductance anomalies and the extended Anderson model for nearly perfect quantum wires

## I Introduction

Semiconductor quantum wires can be fabricated with effective wire widths down to a few nanometers; for example, by heteroepitaxial growth on ‘v’-groove surfaces walther92  and ridges ramvall97 , cleaved edge over-growth yacoby96 , etched wires with gating kristensen98 , and gated two-dimensional electron gas (2DEG) structures wees88 ; wharam88 . More recently, there has been considerable interest in carbon nanotubes for which the quantum wire cross section can approach atomic dimensions. Such structures have potential for opto-electronic applications, such as light-emitting diodes, low-threshold lasers, single-electron devices and quantum information processing.

Conductance steps in various types of quantum point contacts and quantum wires were found more than a decade ago wees88 ; wharam88 . These first experiments are broadly consistent with a simple non-interacting picturehouten92 . However, there are certain anomalies, some of which are believed to be related to electron-electron interactions and appear to be spin-dependent. In particular, a structure is seen in the rising edge of the conductance curve, starting at around $`0.7(2e^2/h)`$ and merging with the first conductance plateau with increasing energy thomas96 . This structure, already visible in the early experiments wees88 , can survive to temperatures of a few degrees and also persists under increasing source-drain bias, even when the conductance plateau has disappeared. Under increasing in-plane magnetic field, the structure moves down, eventually merging with the $`e^2/h`$ conductance plateau at very high fields and is not a transmission effect through a ballistic channel liang . A structure is seen also in high quality quantum wires pyshkin . In some experiments, an anomaly is seen at lower energy with conductance around $`0.3(2e^2/h)`$ kaufman99 ; ramvall97 . This can also survive to a few degrees, though is less robust than the 0.7 anomaly and is more readily suppressed by a magnetic field ramvall97 . Recently the anomaly was confirmed also in back-gated nuttinck , in shallow-etched kristensen00  point contacts and in a ballistic quantum wireliang00 . At low temperatures the anomaly exhibits a puzzling similarity with Kondo resonance behavior kondo2002 , as do thermopower measurementsappleyard00 .

Theoretical work has attempted to explain these observations in various ways, including conductance suppression in a Luttinger liquid with repulsive interaction and disorder maslov95 , local spin-polarized density-functional theory wang98  and spin-polarized sub-bands fasol94 . Near the conduction threshold, there is a ’Coulomb blockade’ and we have shown that this gives rise to spin-dependent resonances, for wires of both rectangular rejec002d  and cylindrical rejec003d  cross-section, with related anomalies in thermoelectric transport coefficients rejec02 . A similar singlet-triplet scenario was presented in Ref. flambaum00,  and a phenomenological approach is presented in Ref. landau, . Recent studies have investigated the 0.7 anomaly in quantum point contacts within the Hartree-Fock approximation sushkov1 , spin-fluctuation backscattering tokura  and in the framework of the Anderson model with related Kondo resonance behavior meir2002 .

In Refs. rejec002d, ; rejec003d, ; rejec02,  we suggested that these anomalies are related to weakly bound states and resonant bound states within the wire. These would arise, for example, from a small fluctuation in thickness of the wire in some region giving rise to a weak bulge. If this bulge is very weak then only a single electron will be bound. We may thus regard this system as an ‘open’ quantum dot in which the bound electron inhibits the transport of conduction electrons via the Coulomb interaction. Near the conduction threshold, there will be a Coulomb blockade and we show below that this also gives rise to a resonance, analogous to that which occurs in the single-electron transistor meirav91 . This is a generic effect arising from an electron bound in some region of the wire and such binding may arise from a number of sources, which we do not consider explicitly. For example, in addition to a weak thickness fluctuation, a smooth variation in confining potential due to remote gates, contacts and depletion regions could contribute to electron confinement along the wire or gated 2DEG. A significant contribution to the single-electron confinement could also arise from its electronic polarization of the lattice or image charge.

In this paper we extend our previous study of a particular geometry of the quantum wire with a comprehensive analysis of a wide range of shapes and sizes of wire in order to demonstrate the generic and wide applicability of the phenomena. We study in particular the threshold of the conductivity of nearly perfect wires for which a single electron is bound. We express the conductance in terms of the two-electron scattering matrix. In order to extend the exact two-electron analysis into the true many-electron domain, we construct an extended Anderson model and analyze the influence of the corresponding momentum dependent coupling matrix elements.

The model is introduced in the next section and the special case of a cylindrical GaAs wire is derived in Appendix A. In Section III a detailed analysis of the two-electron problem is presented in which one electron is weakly bound in the wire, giving rise to spin-dependent scattering of the other. Exact singlet and triplet scattering states are computed near the conductance threshold. In Section IV we then show how the solutions of the scattering problem may be used to determine conductance by an extension of the Landauer-Büttiker formula. This gives excellent agreement with a number of experiments on different kinds of quantum wire. The effect of finite magnetic field on the anomalies is presented and it is shown how they are related to the spin-split steps in perfect quantum wires. In the last Section we also examine the dependence of the anomalies on asymmetry introduced by finite source-drain voltage and summarize. Additional appendices are devoted to technical details on the solution of the two-electron wave function in an external potential, and the Hartree-Fock analysis.

## II Basic model

In previous workrejec002d ; rejec003d ; rejec02 , we have considered a straight quantum wire with a small fluctuation in thickness giving rise to a weak ‘bulge’. The precise details of the bulge are largely unimportant for what follows, the main requirement being that the change in the width of the wire is sufficiently gradual that inter-channel mixing of the transverse modes is negligible and that only one electron may be bound in the bulge region. The latter is always the case for a weak symmetric bulge, which has at least one bound state which can only sustain one electron due to Coulomb repulsion. The problem reduces to electrons moving in an effective weak potential well if we confine ourselves (by choice of gate voltage) to the Fermi energies for which no more than one transverse mode is occupied, i.e. the conductance threshold and the first conductance step. A typical effective potential well for such a bulge is shown in Fig. 1. Such a potential well may arise in other ways, such as an actual potential fluctuation due to a nearby unscreened charged impurity, or even some self-consistent effect due to the electrons themselves through electronic polarization and image charge in a remote gate. We shall not consider the possible cause of this weak potential further but emphasize that because it may arise in many ways, the weak potential well model is very general with widespread applicability.

Consider now the motion of electrons in the wire near the conductance threshold. A single electron will be bound in the potential well region and the remaining electrons will undergo scattering from the localized electron via the Coulomb interaction as they propagate from source to drain. At sufficiently low Fermi energy, the electrons in the source contact will be totally reflected by the bound electron due to Coulomb repulsion and there will be no current from source to drain at $`T=0`$. As the Fermi energy is raised, the energy of the electrons in the source contact will be sufficiently high for them to overcome the Coulomb repulsion of the bound electron and a current will flow. In calculating this current we will make the approximation that the electrons flowing from source to drain only interact with the bound electron via a screened Coulomb interaction. This is a reasonable approximation provided that the electron density is not too low in the region of interest, i.e. the rising edge to the first conductance plateau. More precisely, the mean density of electrons in the wire (number per unit length) should be at least of order the inverse effective Bohr radius of the material. We return to this point again in the final section. Within this approximation, the many-electron problem is reduced to an effective two-electron problem in which one electron is bound and the other is a representative electron at the Fermi energy in the leads. We show below that by solving this two-electron problem exactly and summing over all electrons near the Fermi energy we may compute the conductance.

### II.1 Extended Hubbard and Anderson model

The Hamiltonian corresponding to interacting electrons in the wire with a small geometric or potential inhomogeneity and close to the threshold of conduction is, within the effective-mass approximation an extended Hubbard Hamiltonian on a finite-difference lattice rejecand ,

$$H=\underset{\sigma }{}H_{1\sigma }+\frac{1}{2}\underset{ij}{}U_{ij}n_in_j+\underset{i}{}U_{ii}n_in_i.$$
(1)
Here $`H_{1\sigma }`$ is the single-particle Hamiltonian:

$$H_{1\sigma }=t\underset{i}{}\left(c_{i+1\sigma }^{}c_{i\sigma }+c_{i\sigma }^{}c_{i+1\sigma }\right)+\underset{i}{}ϵ_in_{i\sigma ,}$$
(2)
where $`c_{i\sigma }^{},c_{i\sigma }`$ are electron creation, annihilation operators, $`n_{i\sigma }=c_{i\sigma }^{}c_{i\sigma }`$, and $`n_i=_\sigma n_{i\sigma }`$. Model parameters are hopping $`t`$, local potential at site $`i`$, $`ϵ_i`$, and screened electron-electron interaction at sites $`i`$ and $`j`$, $`U_{ij}`$. This Hamiltonian is derived and justified in Appendix A.

In order to study the many-electron problem, it is also convenient to express the Hubbard Hamiltonian, Eq. (1), in a basis which distinguishes bound and unbound states explicitly. Single-electron solutions corresponding to the tight-binding Hamiltonian Eq. (2), follow from the single-particle Schrödinger equation

$$H_1|\phi =E_1|\phi ,$$
(3)
and (with omitted spin index $`\sigma `$), $`|\phi =_j\phi _jc_j^{}|0`$. For large $`\left|j\right|`$ the potential $`ϵ_j`$ is constant, therefore the solutions are asymptotically plane waves. We thus diagonalize this single-electron part of the Hamiltonian using the transformation $`c_{q\sigma }^{}=_jc_{j\sigma }^{}\varphi _j^q`$, where $`\varphi _j^q=j|q\mathrm{exp}(iqj)`$ asymptotically for unbound states, with eigenenergies $`\epsilon _q`$. In this basis the Hamiltonian becomes,

$$H=\underset{q}{}ϵ_qn_q+\frac{1}{2}\underset{q_1q_2q_3q_4\sigma \sigma ^{}}{}𝒰(q_1q_2q_3q_4)c_{q_1\sigma }^{}c_{q_3\sigma ^{}}^{}c_{q_4\sigma ^{}}c_{q_2\sigma },$$
(4)
where

$$𝒰(q_1q_2q_3q_4)=\underset{ij}{}U_{ij}(\varphi _i^{q_1})^{}\varphi _i^{q_2}(\varphi _j^{q_3})^{}\varphi _j^{q_4}.$$
(5)
We further denote the lowest bound state with energy $`ϵ_q<0`$ by $`d_\sigma c_{q\sigma },`$ with $`n_d=_\sigma d_\sigma ^{}d_\sigma `$ and, similarly, the scattering states with positive $`ϵ_q`$ are distinguished by $`qk`$. There are two independent unbound states corresponding to each $`k`$ and these are chosen to be plane waves asymptotically, i.e. $`\varphi _j^ke^{ikj}`$ as $`j\pm \mathrm{}`$ and $`ϵ_k=\frac{\mathrm{}^2k^2}{2m^{}}.`$ Retaining only those Coulomb matrix elements which involve both localized and scattered electrons, omitting all terms which would give rise to states in which the localized state is unoccupied, we arrive at an Anderson-type Hamiltoniananderson61 ; rejecand ,

$`H`$ $`=`$ $`{\displaystyle \underset{k}{}}ϵ_kn_k+ϵ_dn_d+{\displaystyle \underset{k\sigma }{}}(V_kn_{d\overline{\sigma }}c_{k\sigma }^{}d_\sigma +\mathrm{h}.\mathrm{c}.)+`$
$`+`$ $`Un_dn_d+{\displaystyle \underset{kk^{}\sigma }{}}M_{kk^{}}n_dc_{k\sigma }^{}c_{k^{}\sigma }+{\displaystyle \underset{kk^{}}{}}J_{kk^{}}𝐒_𝐝𝐬_{\mathrm{𝐤𝐤}^{}}.`$
Here $`U=𝒰(dddd)`$ is the Hubbard repulsion, $`V_k=𝒰(dddk)`$ is mixing term, $`M_{kk^{}}=𝒰(ddkk^{})\frac{1}{2}𝒰(dkk^{}d)`$ corresponds to scattering of electrons and the direct exchange coupling is $`J_{kk^{}}=2𝒰(dkk^{}d)`$. Spin operators in Eq. (II.1) are defined as $`𝐒_𝐝=\frac{1}{2}_{\sigma \sigma ^{}}d_\sigma ^{}𝝈_{\sigma \sigma ^{}}d_\sigma ^{}`$ and $`𝐬_{\mathrm{𝐤𝐤}^{}}=\frac{1}{2}_{\sigma \sigma ^{}}c_{k\sigma }^{}𝝈_{\sigma \sigma ^{}}c_{k^{}\sigma ^{}}`$, where the components of $`𝝈`$ are the usual Pauli matrices. A similar model has been proposed recently in Ref. meir2002, . Although the Hamiltonian, Eq. (II.1), is similar to the usual Anderson Hamiltonian anderson61 , we stress the important difference that the $`kd`$-hybridization term above arises solely from the Coulomb interaction, whereas in the usual Anderson case it comes primarily from one-electron interactions. These have been completely eliminated above by solving the one-electron problem exactly. The resulting hybridization term contains the factor $`n_{d\overline{\sigma }}`$, and hence disappears when the localized orbital is unoccupied. This reflects the fact that an effective double-barrier structure and resonant bound state occurs via Coulomb repulsion only because of the presence of a localized electron.

To be specific, we consider in this paper a cylindrically symmetric quantum wire with symmetry axis $`z`$ and lateral coordinates $`r`$ and $`\phi `$ rejec003d . Such a geometry corresponds to narrow ’v’-groove $`z`$-dependent quantum wires investigated recently, e.g. in Ref. kaufman99, . The diameter of the wire is $`a\left(z\right)`$, with zero potential within the wire and constant $`V_0>0`$ outside, i.e.,

$$V(r,z)=\{\begin{array}{cc}0,\hfill & r<\frac{1}{2}a\left(z\right)\hfill \\ V_0,\hfill & r>\frac{1}{2}a\left(z\right)\hfill \end{array}.$$
(7)
For the wire width, two generic shapes are taken, shown in Fig. 2 with

$`a\left(z\right)`$ $`=`$ $`\{\begin{array}{cc}a_0\left(1\xi \mathrm{sin}^2\pi \frac{z}{a_1}\right),\hfill & \left|z\right|<a_1\hfill \\ a_0,\hfill & \left|z\right|>a_1\hfill \end{array},`$ (8c)
$`a\left(z\right)`$ $`=`$ $`\{\begin{array}{cc}a_0\left(1+\xi \mathrm{cos}^2\frac{\pi }{2}\frac{z}{a_1}\right),\hfill & \left|z\right|<a_1\hfill \\ a_0,\hfill & \left|z\right|>a_1\hfill \end{array}.`$ (8f)
The region of interest is around $`z=0`$ and for large $`\left|z\right|>a_1`$ the diameter is constant $`a_0`$. Single particle solutions corresponding to this geometry as well as the derivation and calculation of parameters of the corresponding Hubbard Hamiltonian are presented in Appendix A.

## III Two-electron solutions

### III.1 Bound states

In order to calculate conductance though the system we first solve the two interacting electron problem for the present geometry using the extended Hubbard Hamiltonian Eq. (1). Solutions for bound states are determined by numerical diagonalization of the system of equations presented in Appendix B, Eq. (B). In Fig. 3 is shown the result of the two body electron density as a function of $`z/a_0`$ for various shapes of the bulge \[Fig. 2(b)\]. A general tendency is that long/narrow bulges correspond to stronger interaction resulting in formation of a double peak in density, as known from other studies of one-dimensional quantum dots jauregui . As long as the two peaks are not well separated, the approximate methods mentioned below are excellent, becoming gradually less reliable with increasing separation between the peaks.

In Fig. 4 we present typical examples of the energy of two bound (singlet) electrons ($`E<0`$) where $`\gamma `$ is the electron-electron coupling strength, defined by replacement $`U\gamma U`$. Exact results are represented by the solid line, with other lines representing results obtained with the Hartree-Fock approximation, derived in Appendix C. At $`E>0`$ the lines correspond to the position of the singlet resonance, calculated with different methods and discussed below. In Fig. 5 the bulge is longer and narrower, therefore both singlet and triplet bound states exist for small $`\gamma `$, while for stronger coupling the triplet is first pushed into continuum and finally, for $`\gamma 0.7`$, both states become resonances. Here approximate solutions are less accurate, because the bulge is much larger than in the previous case and therefore the problem is closer to the strong interaction limit, as is seen also in Fig. 3, dashed-dotted line, where the dip in the electron density signals the strong interaction regime. The Hartree-Fock approximation gives too large energies here, which are, however, qualitatively correct.

### III.2 Scattering states

Here we consider the scattering of an asymptotically free electron on a bound electron within the bulge. Such a system may be regarded as an “open quantum dot” in which one electron is bound and inhibits the transport of conduction electrons via Coulomb repulsion. The problem is analogous to treating the collision of an electron with a hydrogen atom as, e.g., described in Ref. landauQM,  and studied by J.R. Oppenheimer and N.F. Mottoppenheimer28 . We only consider here cases in which the energy of the scattered electron is smaller than the binding energy of the bound electron. This ensures that only elastic scattering is possible. Asymptotically the two-body wave function is a properly symmetrized product of a single particle bound state, $`|\phi `$, and scattered state, $`|\chi \left(E\right)`$.

For two electrons, the antisymmetrized wavefunction can be written as a product of a spin-part and an orbital part. We write the orbital part as

$$\stackrel{~}{\psi }_{ij}=\frac{\psi _{ij}+\left(1\right)^S\psi _{ji}}{\sqrt{2}},$$
(9)
ensuring that this is symmetric for singlets $`(S=0)`$ and antisymmetric for triplets $`(S=1)`$ (see Appendix B). For some large $`N1`$, $`\psi _{ij}`$ takes the form

$$\psi _{ij}=\{\begin{array}{cc}\chi _i\left(E\right)\phi _j+r^{\left(S\right)}\chi _i^{}\left(E\right)\phi _j,\hfill & i<N\hfill \\ t^{\left(S\right)}\chi _i\left(E\right)\phi _j,\hfill & i>N\hfill \end{array}.$$
(10)
Asymptotic solutions for the unbound electron are obtained from the single-electron Hamiltonian Eq. (2) with the potential

$$\stackrel{~}{ϵ}_j=ϵ_j+\underset{k}{}U_{jk}\left|\phi _k\right|^2$$
(11)
for large $`|j|`$. Here $`|\phi `$ is the single-particle bound state in the potential $`ϵ_j`$. Solutions with forward and backward currents have the following asymptotic form $`(j\mathrm{})`$

$$\chi _j=\{\begin{array}{cc}e^{\pm ikj}\hfill & \kappa <\mathrm{}\hfill \\ e^{\pm i\left(kj\eta (k)\mathrm{ln}2kj\right)}\hfill & \kappa =\mathrm{}\hfill \end{array},$$
(12)
for finite and infinite screening length $`\kappa `$, respectively (see Appendix A). With no screening $`(\kappa =\mathrm{})`$ $`\chi _j`$ are the Coulomb functions abramovitz .

Numerically exact solutions are obtained by solving a set of linear equations for the $`\left(2N+1\right)^2`$ variables $`\stackrel{~}{\psi }_{ij}`$ and transmission and reflection amplitudes.

## IV Conductance

### IV.1 Single-electron solutions

From the solution of the scattering problem, the conductance at zero temperature is calculated using the usual Landauer-Büttiker formalism landauer57 ,

$$G=G_0𝒯(E),$$
(13)
where $`G_0=2e^2/h`$, $`E`$ is the Fermi energy (in this case $`E=E_1`$) and $`𝒯(E)`$ is the total transmission probability.

For an open bulge of shape Eq. (8c), Fig. 2(a), there are no bound states and only single-electron solutionsramsak98  are relevant. In Fig. 6 we present $`G`$ as a function of electron energy for wires with shape Eq. (8c) and three different widths. The main effect is a change of energy scale, according to scaling rule Eq. (38), and the magnitude of the conductance at the resonance energy, $`G_0`$. In Fig. 7 the conductance through the bulge of the shape from Eq. (8f) is presented. In contrast to the previous figure, a bound state can exist here, indicated by the dashed vertical line. Further lines ($`n=1,2`$) indicate bound states of individual channels for the special case when channel mixing terms in Eq. (A.1) are set to zero. Dips in the conductivity in the second plateau ($`G3G_0`$) correspond to Fano resonances caused by interchannel mixing terms.

In Fig. 8(a) we again show the result of Fig. 7 comparing it with the one-channel approximation. In this paper we are interested in the rising edge of the conductance at the threshold, but with Coulomb interactions between bound and scattered electron included. Near threshold the one-channel approximation is excellent and therefore in the following we neglect higher channels. In Fig. 8(b) is presented the influence of discretization parameter $`\mathrm{\Delta }`$, as introduced in Appendix A, on the conductivity. The position of the bound state is not strongly dependent on $`\mathrm{\Delta }`$ (inset in enlarged energy scale) and for $`\mathrm{\Delta }<a_1/5`$ the results obtained on the lattice agree with the continuum calculation within a percent, which justifies the use of the discretized Hamiltonian, Eq. (1).

### IV.2 Interacting electrons

We may extend the formula Eq. (13) to the case described in the previous section in which one electron is bound in the wire and the remaining electrons are transmitted with energy-dependent probability. Let $`P_\sigma `$ be the probability that the bound electron has spin $`\sigma `$. It follows directly that the conductance due to all spin-up electrons in the leads is given by the extended Landauer Büttiker formula:

$$G_{}=\frac{e^2}{h}\left[P_{}𝒯_{}(E)+P_{}𝒯_{}(E)\right],$$
(14)
where $`𝒯_{}`$ is the transmission probability when the bound electron is spin up, $`𝒯_{}`$ is the transmission probability when the bound electron is spin down and $`E`$ is the Fermi energy. We have a similar expression for spin-down electrons in the leads and hence the total conductance is

$$G(E)=\frac{e^2}{h}\left[P_{}𝒯_{}(E)+P_{}𝒯_{}(E)+P_{}𝒯_{}(E)+P_{}𝒯_{}(E)\right].$$
(15)
The transition probabilities $`𝒯_{}`$ and $`𝒯_{}`$ are different since in the former case the conduction and bound electrons both have the same spin (up) before and after scattering whereas in the latter case there are two possible final states, with or without spin-flip, i.e.

$$𝒯_{}(E)=\left|t_{}\right|^2+\left|t_{}\right|^2,$$
(16)
where the scattering amplitudes are defined by

$`ij|\psi _{}`$ $``$ $`t_{}\chi _i\phi _j`$ (17)
$`ij|\psi _{}`$ $``$ $`t_{}\chi _i\phi _j`$
as $`i\mathrm{}`$. $`|\psi _{}`$ is the exact scattering wavefunction and $`|i\sigma j\sigma ^{}=c_{i\sigma }^{}c_{j\sigma ^{}}^{}|0`$. $`\phi _j=j|\phi `$ is the bound-state one-electron wavefunction and $`\chi _j=j|\chi `$ is a forward propagating one-electron wavefunction at large $`j`$, as discussed in Section III.

In zero magnetic field it is clear that $`P_{}=P_{}=\frac{1}{2}`$ in Eq. (15). We can express $`G(E)`$ in a simpler form since the $`𝒯_{\sigma \sigma ^{}}(E)`$ are not all independent. Transforming to singlet and triplet base states (with $`S_z=0`$),

$`|s,i,j`$ $`=`$ $`{\displaystyle \frac{|i,j|i,j}{\sqrt{2}}},`$ (18)
$`|t,i,j`$ $`=`$ $`{\displaystyle \frac{|i,j+|i,j}{\sqrt{2}}},`$
we get

$`s,i,j|\psi _{}`$ $``$ $`{\displaystyle \frac{t^{(0)}}{\sqrt{2}}}\chi _i\phi _j`$ (19)
$`t,i,j|\psi _{}`$ $``$ $`{\displaystyle \frac{t^{(1)}}{\sqrt{2}}}\chi _i\phi _j,`$
where

$$\begin{array}{ccc}\hfill t^{(0)}& =& t_{}+t_{}\hfill \\ \hfill t^{(1)}& =& t_{}t_{}\hfill \end{array}.$$
(20)
Hence, Eq. (14) becomeslandauQM

$$G=G_0\left(\frac{1}{4}\left|t^{\left(0\right)}\right|^2+\frac{3}{4}\left|t^{\left(1\right)}\right|^2\right).$$
(21)
### IV.3 Results of numerical analysis

In Fig. 9 we present the result of a comprehensive study of conductance for a variety of shapes of bulge. In Fig. 9(a) the bulge is wide and so short that only a singlet resonance is developed. The conductance therefore exhibits a structure similar to the 0.3 anomaly found in experiment patel91 . In Figs. 9(b,c) both singlet and triplet resonances are visible with a tendency for the resonances to sharpen as the bulge becomes weaker ($`\xi 0`$).

In Fig. 10 the wire width is fixed at $`10`$nm of the wire and positions of singlet (full lines) and triplet (dashed lines) resonances (or the corresponding bound states for $`E<0`$) are plotted for various lengths and widths of bulge, represented by $`a_1/a_0`$ and $`\xi `$. We see that the resonances survive for a wide range of parameters. In Fig. 11 is shown the position of singlet and triplet resonance energies vs. the width of the wire, $`a_0`$, with fixed shape of the bulge. The insets show the energy dependence of singlet and triplet transmission probabilities for selected special cases. Note that we have scaled the energy by a factor $`a_0^2E`$. This would produce identical curves for non-interacting electrons \[Eq. (38)\].

After performing calculations for a wide range of parameters, we conclude that a singlet resonance is always lower in energy than its corresponding triplet, in accordance with Lieb-Mattis theorem, which however, is strictly valid only for ground states lieb62 .

### IV.4 Magnetic field along the symmetry axis

The nature of conductance anomalies studied here can be further illuminated with experiments done in a strong magnetic fieldpatel91 . The effect of the magnetic field is, in our treatment, taken into account via the usual Zeeman splitting of channel energies. The incoming electron with Fermi energy $`E`$ and spin component $`S_z=\pm \frac{1}{2}`$ then has kinetic energy

$$E_\text{k}E_{}=EE_\text{B},$$
(22)
where $`E_\mathrm{B}=\frac{1}{2}g^{}\mu _\mathrm{B}B`$. $`g^{}`$ is the effective gyromagnetic ratio and $`\mu _\text{B}`$ is Bohr magneton.

Near the conductance threshold we assume that the current is sufficiently low that the localized electron is in its ground-state with spin $``$ before each scattering event with a conduction electron. Hence $`P_{}=1`$ and $`P_{}=0`$ in Eq. (14) which becomes

$$G_{}(E,B)=\frac{e^2}{h}𝒯_{}(E,B).$$
(23)
In this case $`G_{}G_{}`$ but, rather,

$$G_{}(E,B)=\frac{e^2}{h}𝒯_{}(E,B).$$
(24)
Since $`𝒯_{}(E,B)=𝒯_{}(E_{},0)`$ and $`𝒯_{}(E,B)=𝒯_{}(E_+,0)`$, then the conductance is

$`G`$ $`=`$ $`G_{}+G_{}`$
$`=`$ $`{\displaystyle \frac{e^2}{h}}[𝒯_{}(E_{},0)+𝒯_{}(E_+,0)]`$
$`=`$ $`{\displaystyle \frac{e^2}{h}}[𝒯_t(E_+,0)+{\displaystyle \frac{1}{2}}𝒯_t(E_{},0)+{\displaystyle \frac{1}{2}}𝒯_s(E_{},0)],`$
where $`𝒯_s`$ and $`𝒯_t`$ are the same functions as in zero magnetic field.

In Fig. 12(a) are plotted individual transmission probabilities for different spin configurations. Note that the spin-flip term is in general dominant at higher energies. In Fig. 12(b) the corresponding results for conductance in the presence of a magnetic field is shown. The full line corresponds to $`B=0`$, and other curves to $`B`$ in increments $`\mathrm{\Delta }B=10`$T.

### IV.5 Results for the Anderson model

As shown in Section II, the Hubbard model studied above can be mapped onto an extended Anderson model, Eq. (II.1). Conductance through a quantum dot described by a standard Anderson model is basically described by a peak or several peaks and at higher energies the conductance approaches zero anddot . In the case of an open quantum dot, studied here, at higher energies the conductance tends toward unity, as a consequence of additional coupling parameters in the extended model. Here we analyze these terms individually and show their relative importance.

The coupling parameters are momentum dependent and in Fig. 13 the couplings $`V_k`$, $`M_{kk^{}}`$ and $`J_{kk^{}}`$ are shown. Note that $`M_{kk^{}}`$ at higher energies tends to a constant, while other parameters approach zero, ensuring the correct behavior at high-energy with unit transmission.

The scattering solutions of the Hamiltonian Eq. (II.1) are then obtained exactly for two electrons with the boundary condition that for $`z\mathrm{}`$, one electron occupies the lowest bound state, whilst the other is in a forward propagating plane wave state, $`\varphi _k(z)e^{ikz}.`$ From these solutions we compute the conductance again using the Landauer-Büttiker formula.

In Figs. 14(a,b,c) we compare the results of $`𝒯_\mathrm{s}`$, $`𝒯_\mathrm{t}`$ and conductance $`G`$ for a wire with the bulge as in Fig. 4. The thin lines are the exact scattering result for two electrons. The solid lines show the exact scattering solutions for the Anderson-type Hamiltonian, for which the matrix elements, and their energy dependence are calculated explicitly. The solution of this Anderson-type model for two electrons, in which the localized level always contains at least one electron, reproduce the main features of the exact scattering solutions of the original model. The energy dependence of the matrix elements is essential to get this good agreement. Figs. 14(d,e,f) show the corresponding results for a longer bulge from Fig. 5. Also shown in Fig. 14, dashed lines, are results with the direct exchange term omitted in Eq. (II.1). This term can have a significant quantitative effect, but does not qualitatively change the conductance curves.

We have also solved a similar model in which plane waves, rather than exact scattering states of the non-interacting problem, were used. However, this gave poor agreement with the exact results. We conclude that an Anderson-type model is adequate for a near-perfect quantum wire provided that a suitable basis set is used and the energy-dependence of the matrix elements is accurately determined. Future work will focus on the many-electron properties of this effective Hamiltonian, including ‘Kondo’ and ‘mixed valence’ regimes.

### IV.6 Approximate methods

It is not easy to get sufficiently accurate numerical solutions for the case of more than two electrons. Therefore it would be extremely useful if an accurate approximative method could be applied. The simplest approximation (presented here for the case of two electrons) is be the first iteration in solving the Hartree-Fock equations, as we presented in Section III for the case of bound states.

We assume the two-body wave functions consist of a single particle state $`|\phi ^{\left(1\right)}`$ and scattering state $`|\chi `$ with energy $`E`$. The two-electron wavefunction has then the form (see Appendix C),

$$|\psi =\underset{ij}{}\phi _i\chi _jc_{ij}^{(S,S_z)}|0.$$
(26)
The coefficients $`\phi _i`$ are known, therefore only coefficients $`\chi _i`$ must be determined. For the singlet state the simplest approximation is obtained if we perform the first iteration of the Hartree-Fock method subject to additional condition that the electron has energy $`E`$ (“restricted Hartree-Fock” approximation):

$$0\left|c_iH_1\right|\chi +\underset{j}{}U_{ij}\left|\phi _j\right|^2\chi _i=E\chi _i,$$
(27)
where, using Eq. (2), $`0\left|c_iH_1\right|\chi =t(\chi _{i1}+\chi _{i+1})+ϵ_i\chi _i`$. This is just the tight binding results for a single electron moving in an effective potential $`ϵ_i+_jU_{ij}\left|\phi _j\right|^2`$.

For the triplet state, the result is:

$$0\left|c_iH_1\right|\chi +\underset{j}{}U_{ij}\left|\phi _j\right|^2\chi _i\underset{j}{}U_{ij}\phi _j^{}\phi _i\chi _j=E\chi _j.$$
(28)
A better approximation for the singlet case starts from the unrestricted Hartree-Fock approximation, where the energy is

$`\psi \left|H\right|\psi =\phi \left|H_1\right|\phi \chi |\chi +\chi \left|H_1\right|\chi \phi |\phi +`$
$`+\left(1\right)^S\left(\phi \left|H_1\right|\chi \chi |\phi +\chi \left|H_1\right|\phi \phi |\chi \right)+`$
$`+{\displaystyle \frac{1}{2}}{\displaystyle \underset{ij}{}}U_{ij}\left|\phi _i\chi _j+\chi _i\phi _j\right|^2,`$ (29)
and the norm is given with

$$\psi |\psi =\underset{i}{}\left|\chi _i\right|^2+\left|\underset{i}{}\phi _i^{\left(1\right)}\chi _i\right|^2.$$
(30)
The coefficients $`\chi _i`$ are calculated from the Hartree-Fock equations based on the variation principle (“unrestricted Hartree-Fock” approximation),

$`0\left|c_iH_1\right|\chi +{\displaystyle \underset{j}{}}U_{ij}\left|\phi _j\right|^2\chi _i+{\displaystyle \underset{j}{}}U_{ij}\phi _j^{}\phi _i\chi _j+`$
$`+\left(EE_1^{\left(1\right)}\right){\displaystyle \underset{j}{}}\phi _j^{}\phi _i\chi _j=E\chi _i.`$ (31)
In Fig. 15 the effective one dimensional potential in Eq. (27) is plotted for $`\gamma =0,0.5`$ and $`1`$. The shaded region represents the position and the width of single particle resonance in this effective potential. This resonance corresponds to the singlet resonance presented in Fig. 16(a) (dashed line), for wire parameters given in Fig. 4 together with exact result, full line, and calculated from Eq. (27).

We also show in Fig. 16(a) the exact result and the corresponding result for an unrestricted Hartree-Fock scheme for which the wavefunctions of up and down spin electrons are different. As expected, the unrestricted method gives a more accurate result though both methods reproduce the main features, the main discrepancy being an overall energy shift. Similarly in Fig. 16(b) we present the corresponding triplet resonance curve for parameters from Fig. 5. Again, the overall agreement with the exact result is good apart from an overall energy shift.

## V Summary and conclusions

We have shown that quantum wires with weak longitudinal confinement, or open quantum dots, can give rise to spin-dependent, Coulomb blockade resonances when a single electron is bound in the confined region. This is a universal effect in one-dimensional systems with very weak longitudinal confinement. The emergence of a specific structure at $`G(E)\frac{1}{4}\frac{2e^2}{h}`$ and $`G\frac{3}{4}\frac{2e^2}{h}`$ is a consequence of the singlet and triplet nature of the resonances and the probability ratio 1:3 for singlet and triplet scattering and as such is a universal effect. A comprehensive numerical investigation of open quantum dots using a wide range of parameters shows that singlet resonances are always at lower energies than the triplets, in accordance with the corresponding theorem for bound states lieb62 . With increasing in-plane magnetic field, the resonances shift their position and eventually merge in the conductance plateau at $`Ge^2/h`$. With increasing source-drain bias we have shown why the higher triplet resonance weakens at the expense of the singlet, with the latter surviving to the point where the conductance steps themselves disappear.

The existence of the conductance anomalies is a direct consequence of an effective double-barrier potential seen by the conduction electrons propagating from source to drain contacts under the influence of a bound electron. For a symmetric one-electron confining potential, the existence of a bound state is guaranteed but this is not necessarily the case when the confinement is asymmetric. Such asymmetry in the confining potential may be easily achieved under a finite source drain bias and indeed, this was reported in some of the experiments on gated quantum wires thomas96 ; patel91 . These experiments show that as the source-drain bias is increased from zero, an anomaly appears at $`G0.25(2e^2/h)`$, coexisting with the $`0.7(2e^2/h)`$ anomaly. Eventually, at larger bias, the remaining anomaly also disappears but only when the conductance steps themselves are on the point of disappearing, showing that the singlet anomaly is extremely robust. This behaviour is consistent with our model since under bias the triplet resonant bound-state will eventually disappear because the confining potential in the $`x`$-direction will only accommodate a single one-electron bound state, giving rise to a singlet resonance only. This is shown schematically in Fig. 17 where we also indicate the surviving singlet becoming broader with increasing bias resulting in a more pronounced step, as observed.

Finally, we speculate on the exciting possibility that these anomalies in conduction are themselves a signature for a new kind of conducting state in ultra clean wires close to the conduction threshold. Indeed, there is some experimental evidence for this in that the anomalies discussed above merge into a conductance step at $`e^2/h`$ under quite moderate magnetic fields and in the cleanest samples this behaviour is sometimes even seen in zero magnetic field. This suggests that there may be an underlying spin polarized state associated with the propagating electrons in the quasi 1D region. Such a spin-polarized state would appear to violate the Lieb-Mattis theorem lieb62  and would also need to be made consistent with our above explanation in terms of singlet and triplet resonances. In this respect we emphasize that the above theory must break down at very low electron density in the wire such that the mean separation between electrons in the wire is somewhat greater than the effective Bohr radius, the so-called strong correlation regime. In practical situations it is very difficult to avoid some kind of weak potential fluctuation which traps one electron. Indeed this may ultimately be impossible since even in a nominally perfect wire, the presence of a single electron will polarise its environment leading to a potential well which will bind the electron giving rise to a Coulomb blockade for the remaining electrons, though the energy scale (temperature) for this may be very low making it susceptible to masking the other effects.

The main question is whether or not this confinement is sufficiently large for the electron density to exceed to the inverse Bohr radius when the wire begins to conduct. If the density remains low at this conductance threshold then we cannot ignore the mutual interaction between all electrons in the wire region, or even treat them self-consistently. In this situation, a more appropriate picture would be one in which the Coulomb repulsion dominates and maintains roughly equal separation between the electrons as in a Wigner chain. On the other hand, if the mean electron density is of order, or greater,than the inverse Bohr radius, then an open quantum dot picture with effective resonance levels for the propagating electron is more appropriate, as discussed in this paper.

At low temperatures strong many-body effects are indicated from the activation-like behaviour of the conductance thomas96 ; kondo2002  and the thermopower coeficient appleyard00 . As discused in our recend thermopower analysis, Ref. rejec02, , the anomaly at low-temperatures may well be a many-body Kondo-like effect contained within our extended Anderson model, Eq. (II.1), and studied recently in Ref. meir2002, , but not within the two-electron approximation we have used here and in some our earlier papers. It may well be that the two-electron approximation breaks down at low temperatures. The model presented here differs from the standard Anderson model in that the hybridisation term contains the factor $`n_\sigma `$, and hence disappears when the localized orbital is unoccupied. This reflects the fact that an effective double-barrier structure and resonant bound state occurs via Coulomb repulsion only because of the presence of a localized electron. The standard results for the single impurity problem hewsonbook  thus cannot be applied directly to this effective model, and are a subject of current reaserch rejecram . However, a Kondo-like resonance is expected boese01 ; meir2002 , for which many-body effects would dominate with a breakdown of our two electron approximation.

## Appendix A Cylindrical wire

### A.1 Single electron basis

A single electron in the wire considered here is described with the wave function $`\mathrm{\Psi }(r,\phi ,z)`$, which is a solution of the Schrödinger equation

$$\frac{\mathrm{}^2}{2m^{}}^2\mathrm{\Psi }(r,\phi ,z)+V(r,z)\mathrm{\Psi }(r,\phi ,z)=E\mathrm{\Psi }(r,\phi ,z),$$
(32)
where the effects of nonparabolicity are neglected and the effective mass is taken constant, $`m^{}=0.067m_{\mathrm{elec}}`$ with dielectric constant 12.5, appropriate for GaAs ramsak98 .

At fixed $`z`$ the wave function $`\mathrm{\Psi }(r,\phi ,z)`$ is expanded in a two-dimensional basis $`\mathrm{\Phi }_{mn}(r,\phi ;z)`$ for the corresponding potential $`V(r;z)`$ , Eq. (7). The coefficients in such an expansion over channels are $`\psi _{mn}\left(z\right)`$

$$\mathrm{\Psi }(r,\phi ,z)=\underset{n=0}{\overset{\mathrm{}}{}}\underset{m=n}{\overset{n}{}}\psi _{mn}\left(z\right)\mathrm{\Phi }_{mn}(r,\phi ;z).$$
(33)
The transverse wavefunftions, $`\mathrm{\Phi }_{mn}(r,\phi ;z)`$, depend only parametrically on $`z`$ and take the form:

$$\mathrm{\Phi }_{mn}(r,\phi ;z)=\{\begin{array}{cc}A_{mn}\left(z\right)J_m\left(k_{mn}\left(z\right)r\right)e^{im\phi }\hfill & r<\frac{a(z)}{2}\hfill \\ \begin{array}{c}[B_{mn}\left(z\right)B_m^{(1)}\left(\kappa _{mn}\left(z\right)r\right)+\hfill \\ +C_{mn}\left(z\right)B_m^{(2)}\left(\kappa _{mn}\left(z\right)r\right)]e^{im\phi }\hfill \end{array}\hfill & r>\frac{a(z)}{2}\hfill \end{array},$$
(34a)
$$k_{mn}\left(z\right)=\sqrt{\frac{2m^{}ϵ_{mn}\left(z\right)}{\mathrm{}^2}},$$
(34b)
$$\kappa _{mn}\left(z\right)=\sqrt{\frac{2m^{}\left|ϵ_{mn}\left(z\right)V_0\right|}{\mathrm{}^2}}.$$
(34c)
Here $`B_m^{(1)}=I_m`$ and $`B_m^{(2)}=K_m`$ are appropriate Bessel eigenfunctions abramovitz  for $`ϵ_{mn}V_0`$ with $`B_m^{(1)}=J_m`$ and $`B_m^{(2)}=Y_m`$, for $`ϵ_{mn}>V_0`$ . The coefficients $`A_{mn}`$, $`B_{mn}`$, $`C_{mn}`$ and energies $`ϵ_{mn}`$ are determined from the boundary conditions and the normalization of wave functions.

Substituting Eq. (33) into Eq. (32) and integrating over $`r`$ and $`\phi `$ leads to following coupled ordinary differential equations for $`\psi _{mn}`$,

$`\psi _{mn}^{\prime \prime }`$ $`+`$ $`\left[k^2k_{mn}^2\left(z\right)+a_{mnn}\left(z\right)\right]\psi _{mn}+`$
$`+`$ $`{\displaystyle \underset{nn^{}}{}}b_{mnn^{}}(z)\psi _{mn^{}}^{}+{\displaystyle \underset{nn^{}}{}}a_{mnn^{}}\left(z\right)\psi _{mn^{}}=0,`$
where the coupling coefficients are

$$a_{mnn^{}}\left(z\right)=2\pi _0^R\mathrm{\Phi }_{mn}^{}(r,\phi ;z)\frac{^2}{z^2}\mathrm{\Phi }_{mn^{}}(r,\phi ;z)r\text{d}r,$$
(36a)
$$b_{mnn^{}}\left(z\right)=4\pi _0^R\mathrm{\Phi }_{mn}^{}(r,\phi ;z)\frac{}{z}\mathrm{\Phi }_{mn^{}}(r,\phi ;z)r\text{d}r.$$
(36b)
The coefficients coupling channels with different $`m`$ are zero due to the orthogonality of $`e^{im\phi }`$ for different $`m`$.

Note that the Schrödinger equation, Eq. (32), is invariant under the transformation

$`𝐫`$ $``$ $`\mathrm{\Lambda }𝐫,`$ (37)
$`E,V`$ $``$ $`\mathrm{\Lambda }^2E,\mathrm{\Lambda }^2V.`$ (38)
### A.2 Extended Hubbard Hamiltonian

We consider here the case when the variation in wire width is small, resulting in small derivatives of the coefficients in Eqs. 36a, 36b. We consider only electrons with energy below the second channel and hence Eq. (A.1) reduces to a single equation for motion in $`z`$ direction, with the potential

$$ϵ\left(z\right)=ϵ_{00}\left(a\left(z\right)\right)+a^2\left(z\right)\stackrel{~}{ϵ}_{00}\left(a\left(z\right)\right).$$
(39)
The first term is the energy of the first channel and the second is related to $`a_{000}(z)`$ from Eq. (A.1). $`a^{}(z)`$ is the derivative of the wire diameter with respect to $`z`$. The second term in Eq. (39) is always positive since

$$\stackrel{~}{ϵ}_{00}\left(a\right)=\frac{\mathrm{}^2\pi }{m^{}}_0^R\left(\frac{\mathrm{\Phi }_{00}(r,\phi )}{a}\right)^2r\text{d}r.$$
(40)
The potential Eq. (39) is constant for large $`\left|z\right|`$ and set to zero for convenience, i.e.

$$ϵ\left(z\right)ϵ\left(z\right)ϵ\left(\mathrm{}\right).$$
(41)
In Fig. 18(a) $`ϵ_{00}(a)`$ and $`\stackrel{~}{ϵ}_{00}(a)`$ are presented as a function of wire diameter. Figs. 18(b) and (c) show the variation of one-dimensional potential $`ϵ(z)`$ along the wire.

The single-electron Hamiltonian in the single channel approximation then becomes

$$H_1=\frac{\mathrm{}^2}{2m^{}}\frac{\text{d}^2}{\text{d}z^2}+ϵ(z).$$
(42)
This is readily generalized to many electrons,

$`H={\displaystyle \underset{\sigma }{}}{\displaystyle \psi _\sigma ^{}\left(z\right)\left[\frac{\mathrm{}^2}{2m^{}}\frac{\text{d}^2}{\text{d}z^2}\right]\psi _\sigma \left(z\right)\text{d}z}+`$ (43)
$`+{\displaystyle \frac{1}{2}}{\displaystyle \underset{\sigma ,\sigma ^{}}{}}{\displaystyle \psi _\sigma ^{}\left(z\right)\psi _\sigma ^{}^{}\left(z^{}\right)U(z,z^{})\psi _\sigma ^{}\left(z^{}\right)\psi _\sigma \left(z\right)\text{d}z\text{d}z^{}},`$
where $`\psi _\sigma ^{}\left(z\right)`$ creates an electron with spin $`\sigma `$ at coordinate $`z`$ and

$$U(z_i,z_j)=\frac{e^2}{4\pi ϵϵ_0d(z_i,z_j)}$$
(44)
with

$$\frac{1}{d(z_i,z_j)}=\text{d}𝐫_i\text{d}𝐫_j\frac{\left|\mathrm{\Phi }_{00}(𝐫_i;z_i)\right|^2\left|\mathrm{\Phi }_{00}(𝐫_j;z_j)\right|^2}{\sqrt{\left(z_iz_j\right)^2+\left|𝐫_i𝐫_j\right|^2}}.$$
(45)
The Hamiltonian is further discretized at points $`z_j=j\mathrm{\Delta }`$, new creation operators are defined as

$$c_{j\sigma }^{}=\sqrt{\mathrm{\Delta }}\psi _\sigma ^{}\left(z_j\right).$$
(46)
For sufficiently small $`\mathrm{\Delta }`$ the difference formula is justified,

$$\left[\frac{\text{d}^2}{\text{d}z^2}\psi _\sigma \left(z\right)\right]_{z=z_i}\frac{\psi _\sigma \left(z_{i1}\right)2\psi _\sigma \left(z_i\right)+\psi _\sigma \left(z_{i+1}\right)}{2\mathrm{\Delta }^2},$$
(47)
and Eq. (A.2) becomes the discretized extended Hubbard Hamiltonian,

$$H=\underset{\sigma }{}H_{1\sigma }+\frac{1}{2}\underset{ij}{}U_{ij}n_in_j+\underset{i}{}U_{ij}n_in_j,$$
(48)
where $`H_{1\sigma }`$ is single-particle contribution for spin $`\sigma `$,

$$H_{1\sigma }=t\underset{i}{}\left(c_{i+1\sigma }^{}c_{i\sigma }+c_{i\sigma }^{}c_{i+1\sigma }\right)+\underset{i}{}ϵ_in_{i\sigma ,}$$
(49)
with $`n_{i\sigma }=c_{i\sigma }^{}c_{i\sigma }`$, $`n_i=_\sigma n_{i\sigma }`$, hoping parameter,

$$t=\frac{\mathrm{}^2}{2m^{}\mathrm{\Delta }^2},$$
(50)
and $`ϵ_i=2t+ϵ\left(z_i\right)`$. The effective distance between electrons at $`z_i`$ and $`z_j`$ is after integrating Eq. (44) over angular variables,

$`{\displaystyle \frac{1}{d(z_i,z_j)}}=8\pi {\displaystyle _0^R}r_i\text{d}r_i{\displaystyle _0^R}r_j\text{d}r_j|\mathrm{\Phi }_{00}(r_i;z_i)|^2\times `$
$`\times \left|\mathrm{\Phi }(r_j;z_j)\right|^2{\displaystyle \frac{\text{K}\left(\frac{4r_ir_j}{\left(z_iz_j\right)^2+\left(r_ir_j\right)^2}\right)}{\sqrt{\left(z_iz_j\right)^2+\left(r_ir_j\right)^2}}},`$ (51)
where $`\mathrm{K}`$ is the complete elliptic integral of the first kind. $`d(z_i,z_j)`$ can be decomposed into distance along the wire and effective distance in the lateral direction, $`\lambda (z_i,z_j)a_0`$, i.e.

$$\frac{1}{d(z_i,z_j)}=\frac{1}{\sqrt{\left(z_iz_j\right)^2+\left[\lambda (z_i,z_j)a_0\right]^2}}.$$
(52)
The distance $`\lambda (z_i,z_j)`$ is invariant under the transformation Eq. (37), and hence the potential, Eq. (44), transforms as

$$U\mathrm{\Lambda }^1U.$$
(53)
For convenience we also take into account possible screening with screening length $`\kappa `$, i.e.

$$U_{ij}U_{ij}e^{\frac{\left|z_iz_j\right|}{\kappa }}.$$
(54)
Under the transformation Eq. (53) the screening length should be multiplied by $`\mathrm{\Lambda }`$. In Fig. 19 the parameter $`\lambda `$ is plotted for some typical cases, showing its dependence on wire width.

## Appendix B Two-electron wave functions

Wave function for the case of two electrons are expressed in terms of a set of operators $`c_{ij}^{(S,S_z)}`$ creating an electron pair at sites $`i`$ and $`j`$ with spin $`S`$ and $`z`$-component $`S_z`$, i.e.

$$|\psi =\underset{ij}{}\psi _{ij}c_{ij}^{(S,S_z)}|0.$$
(55)
The base states

$`c_{ij}^{(0,0)}|0`$ $`=`$ $`{\displaystyle \frac{c_i^{}c_j^{}c_i^{}c_j^{}}{\sqrt{2}}}|0,`$ (56a)
$`c_{ij}^{(1,1)}|0`$ $`=`$ $`c_i^{}c_j^{}|0,`$ (56b)
$`c_{ij}^{(1,0)}|0`$ $`=`$ $`{\displaystyle \frac{c_i^{}c_j^{}+c_i^{}c_j^{}}{\sqrt{2}}}|0,`$ (56c)
$`c_{ij}^{(1,1)}|0`$ $`=`$ $`c_i^{}c_j^{}|0.`$ (56d)
form a complete set.

If $`|\psi `$ is a solution of Schrödinger equation

$$H|\psi =E|\psi ,$$
(57)
then the coefficients $`\stackrel{~}{\psi }_{ij}`$ solve the system of linear equations

$`t\left(\stackrel{~}{\psi }_{i1j}+\stackrel{~}{\psi }_{i+1j}+\stackrel{~}{\psi }_{ij1}+\stackrel{~}{\psi }_{ij+1}\right)=`$
$`=\left(ϵ_i+ϵ_j+U_{ij}E\right)\stackrel{~}{\psi }_{ij},`$ (58)
where we use compact notation

$$\stackrel{~}{\psi }_{ij}=\frac{1}{\sqrt{2}}\left(\psi _{ij}+(1)^S\psi _{ji}\right).$$
(59)
In the basis Eq. (55) the number of electrons on site $`i`$ is

$$\psi \left|n_i\right|\psi =2\underset{j}{}\left|\stackrel{~}{\psi }_{ij}\right|^2,$$
(60)
the current for sites $`i`$ and $`i+1`$ is

$$\psi \left|j^{i,i+1}\right|\psi =\frac{4t\mathrm{\Delta }}{\mathrm{}}\text{Im}\underset{j}{}\stackrel{~}{\psi }_{ij}^{}\stackrel{~}{\psi }_{i+1j},$$
(61)
the energy is

$`\psi \left|H\right|\psi =`$
$`t{\displaystyle \underset{ij}{}}\stackrel{~}{\psi }_{ij}^{}\left(\stackrel{~}{\psi }_{i+1j}+\stackrel{~}{\psi }_{i1j}+\stackrel{~}{\psi }_{ij+1}+\stackrel{~}{\psi }_{ij1}\right)+`$
$`+{\displaystyle \underset{ij}{}}\left(ϵ_i+ϵ_j+U_{ij}\right)\left|\stackrel{~}{\psi }_{ij}\right|^2,`$ (62)
and the norm of the wave function Eq. (55) is given with

$$\psi |\psi =\underset{ij}{}\left|\stackrel{~}{\psi }_{ij}\right|^2.$$
(63)
We consider quantum wires which are almost perfect but for which there is a very weak effective potential, giving rise to bound states. The cross-sections of these wires are sufficiently small that the lowest transverse channel approximation is adequate for the energy range of interest. The smooth variation in cross-section also guarantees that inter-channel mixing is negligible. We study here only wires with one weak bulge around $`z=0`$. There should exist single particle bound states of the system and $`E_1^{\left(\alpha \right)}`$ is the energy of the state $`\alpha `$. The energy of two electron states is shifted and defined to be zero, if one electron is bound and the other at the bottom of the single electron band, i.e.

$$EEE_1^{\left(1\right)}.$$
(64)
With this definition, the energy of two bound electrons is negative whereas it is positive when only one electron is bound.

## Appendix C Hartree-Fock approximation

Here we neglect the Coulomb interaction between electrons ($`\gamma =0`$). In the ground state both electrons are in the same state $`|\phi `$ and the singlet wavefunction is

$$|\psi =\frac{1}{\sqrt{2}}\underset{ij}{}\phi _i\phi _jc_{ij}^{(0,0)}|0.$$
(65)
For finite $`\gamma `$ the best one-electron wavefunctions, $`\phi _i`$, are determined by minimizing the energy,

$$\frac{}{\phi _i^{}}\frac{\psi \left|H\right|\psi }{\psi |\psi }=0.$$
(66)
Which leads to the equation

$$\frac{}{\phi _i^{}}\psi \left|H\right|\psi \left(E+E_1^{\left(1\right)}\right)\frac{}{\phi _i^{}}\psi |\psi =0,$$
(67)
where we have set

$$\frac{\psi \left|H\right|\psi }{\psi |\psi }=E+E_1^{(1)},$$
(68)
taking into account the energy shift Eq. (64). The expectation value of energy and the norm is

$$\psi \left|H\right|\psi =2\phi \left|H_1\right|\phi \phi |\phi +\underset{ij}{}U_{ij}\left|\phi _i\right|^2\left|\phi _j\right|^2,$$
(69)
and

$$\psi |\psi =\phi |\phi ^2.$$
(70)
From Eq. (67) follows a system of equations for coefficients $`\phi _i`$

$$0\left|c_iH_1\right|\phi +\underset{j}{}U_{ij}\left|\phi _j\right|^2\phi _i=E_{\text{hf}}\phi _i,$$
(71)
where $`0\left|c_iH_1\right|\phi =t(\phi _{i1}+\phi _{i+i})+ϵ_i\phi `$ is a one-electron tight-binding Hamiltonian, $`_jU_{ij}\left|\phi _j\right|^2`$ is a Hartree potential and

$$E_{\text{hf}}=E+E_1^{\left(1\right)}\frac{\phi \left|H_1\right|\phi }{\phi |\phi }$$
(72)
is the so-called Hartree-Fock energy. The energy of a bound state is then given by

$$E=2E_{\text{hf}}\underset{ij}{}U_{ij}\left|\phi _i\right|^2\left|\phi _j\right|^2E_1^{\left(1\right)},$$
(73)
where, due to double-counting of the interactions in single electron energies, $`E_{\text{hf}}`$ is subtracted. In Fig. 20 electron density for singlet states with different $`\gamma `$ is presented for a shorter bulge with parameters as in Fig. 4.

In the case of triplet two-electron states, the single electron states are different, $`|\phi `$ and $`|\overline{\phi }`$. Choosing these to be orthogonal, we get

$$|\psi =\underset{ij}{}\phi _i\overline{\phi }_jc_{ij}^{(1,1)}|0.$$
(74)
The energy is now

$`\psi \left|H\right|\psi `$ $`=`$ $`\phi \left|H_1\right|\phi \overline{\phi }|\overline{\phi }`$
$`+`$ $`\overline{\phi }\left|H_1\right|\overline{\phi }\phi |\phi +{\displaystyle \frac{1}{2}}{\displaystyle \underset{ij}{}}U_{ij}\left|\phi _i\overline{\phi }_j\overline{\phi }_i\phi _j\right|^2,`$
and the norm is

$$\psi |\psi =\phi |\phi \overline{\phi }|\overline{\phi },$$
(76)
The system of equations for the coefficients $`\phi _i`$ (and equivalent for $`\overline{\phi }_i`$) is

$$0\left|c_iH_1\right|\phi _i+\underset{j}{}U_{ij}\left|\overline{\phi }_j\right|^2\phi _i\underset{j}{}U_{ij}\overline{\phi }_j^{}\overline{\phi }_i\phi _j=E_{\text{hf}}\phi _i,$$
(77)
where

$$E_{\text{hf}}=E+E_1^{\left(1\right)}\frac{\overline{\phi }\left|H_1\right|\overline{\phi }}{\overline{\phi }|\overline{\phi }},$$
(78)
Eq. (77) is a single-particle tight-binding Schödinger equation with Hamiltonian

$$\stackrel{~}{H}_1=\underset{i}{}\stackrel{~}{t}_{ij}\left(c_i^{}c_j+c_j^{}c_i\right)+\underset{i}{}\stackrel{~}{ϵ}_ic_i^{}c_i$$
(79)
with potential

$$\stackrel{~}{ϵ}_i=ϵ_i+\underset{j}{}U_{ij}\left|\overline{\phi }_j\right|^2$$
(80)
and renormalized hoping parameters

$$\stackrel{~}{t}_{ij}=t\delta _{j,i\pm 1}+\underset{j}{}U_{ij}\overline{\phi }_j^{}\overline{\phi }_i.$$
(81)
The energy of the triplet bound state is then

$$E=E_{\text{hf}}+\overline{E}_{\text{hf}}\frac{1}{2}\underset{ij}{}U_{ij}\left|\phi _i\overline{\phi }_j\overline{\phi }_i\phi _j\right|^2E_1^{\left(1\right)}.$$
(82)
In Fig. 21 the electron density for singlet (a) and for triplet (b) states are shown for different $`\gamma `$. Other parameters are taken as in the case of the longer bulge, Fig. 5. As discussed in the text relating to Fig. 5, Hartree-Fock approximation for the singlet is less reliable since the Coulomb repulsion is stronger due to both electrons being in the same state. Indeed, for $`\gamma 0.7`$ the Hartree-Fock approximation does not yield the bound state found in the exact result.

###### Acknowledgements.

The authors wish to acknowledge N.J. Appleyard, A.V. Khaetskii, C.J. Lambert, M. Pepper and K.J. Thomas for helpful discussions. This work was supported by the EU and the MoD.


format: text

text:
# SYM Correlators and the Maldacena Conjecture

## 1 Introducing the Method: SDLCQ

Supersymmetric Discretized Light-Cone Quantization (SDLCQ) is a discrete, Hamiltonian, manifestly supersymmetric approach to solving quantum field theories. Light-cone coordinates $`(x^+,x^{},\stackrel{}{x}^{})`$ are defined as

$$x^\pm =(x^0\pm x^1)/\sqrt{2},$$
(1)
where $`x^+(x^{})`$ plays the role of a time(space) coordinate. Transverse coordinates are treated in the usual way. The conjugate variables are $`(P^+)p^+`$, the (total) longitudinal momentum. The light-cone energy $`P^{}`$ is the Hamiltonian operator which propagates the system in the light-cone time, and is of utmost importance. In light-cone quantization all individual longitudinal momenta are positive, $`p_i^+0`$. This allows for a convenient discretization of the theory by putting (anti-)periodic boundary conditions on the fields. The momenta are then characterized by an integer $`n_i`$ which symbolizes a momentum fraction

$$p_i^+=\frac{n_iP^+}{K};n=1,2,3,\mathrm{},K.$$
(2)
Here, $`KP^+L/\pi `$ is the harmonic resolution and also by construction the maximal number of partons. The continuum limit is reached as $`K\mathrm{}`$.

The framework of DLCQ can be utilized to create a manifestly supersymmetric approach, namely SDLCQ. The key ingredient is the preservation of supersymmetry even at finite cutoff by discretizing first the supercharge $`Q^{}`$ and then constructing the Hamiltonian via

$$P^{}=\frac{1}{2\sqrt{2}}\{Q^{},Q^{}\}.$$
(3)
A schematic comparison between the essential properties of SDLCQ and lattice gauge theory is compiled in Table 1. Since the approaches are complementary, results can be tested against each other! Interesting results in this direction have been obtained by Hamiltonian lattice methods  and in work on supersymmetry on the lattice . There is a host of results in SDLCQ in two and three dimensions on correlators , bound states , and other topics, including an overview article, Ref. .

## 2 Application: Maldacena conjecture

The Maldacena conjecture  states, cum grano salis, that a field theory can be equivalent to a string theory on a special background. The drawback of the exciting perspectives of this conjecture are the problems to verify it. The crucial issue is that we need a matching point where the theories are equivalent. It should have small curvature, so that the supergravity approximation is valid, together with a small coupling allow for the use of perturbation theory. There is no such scenario known. Here the non-perturbative features of SDLCQ come to the rescue.

A variant of the Maldacena conjecture states that two-dimensional $`𝒩=(8,8)`$ supersymmetric Yang-Mills (SYM) theory should be equivalent to a system of D1 branes in Type IIB string theory decoupling from gravity . We will use the correlation function of a gauge invariant operator, namely $`T^{\mu \nu }`$, to test this conjecture. The agenda is then clear: we have to compute the form of correlator in supergravity (SUGRA) approximation, and then perform a non-perturbative calculation of the correlator in SDLCQ.

### 2.1 The Correlator from SUGRA

One can compute the two-point correlation function of the stress-energy tensor from string theory using the SUGRA (i.e. small curvature) approximation  The leading non-analytic term in the flux factor yields the correlator

$$𝒪(r)𝒪(0)=N_c^{3/2}/gr^5.$$
(4)
As a check we remark that $`𝒩=(8,8)`$ SYM2 has conformal fixed points at the ultra-violet and the infra-red with central charges $`N_c^2`$ and $`N_c`$, respectively. One expects to deviate from the conformal behavior at $`r_{UV}=(g\sqrt{N_c})^1`$, and $`r_{IR}=\sqrt{N_c}g^1`$. This yields the following phase diagram:

### 2.2 The correlator from SDLCQ

To reproduce SUGRA scaling relation, we will calculate the cross-over behavior at $`1/g\sqrt{N}`$$`<r<`$$`\sqrt{N}/g`$ using SDLCQ. We want to compute correlator

$$F(x^{},x^+)=𝒪(x^{},x^+)𝒪(0,0).$$
(5)
As a gauge invariant (two-body) operator we take $`T^{++}(K)`$. In DLCQ one fixes $`P^+=K\pi /L`$. Therefore we Fourier transform the last equation and decompose it into modes. We then continue to Euclidean space by taking distance $`r^2=2x^+x^{}`$ to be real. This yields

$`(r)`$ $`=`$ $`\left({\displaystyle \frac{x^{}}{x^+}}\right)^2F(x^{},x^+)`$
$`=`$ $`{\displaystyle \underset{n}{}}\underset{\text{matrix element independent of L}}{\underset{}{\left|{\displaystyle \frac{L}{\pi }}n|T^{++}(K)|0\right|^2}}`$
$`\times \underset{\text{function of eigenvalues}}{\underset{}{{\displaystyle \frac{M_n^4}{8\pi ^2K^3}}𝒦_4(M_nr).}}`$
We emphasize that this result is dependent on the harmonic resolution $`K`$, but involves no other unphysical quantities. We recover the continuum limit by sending $`K\mathrm{}`$. The correct small $`r`$ behavior is retained.

From the numerical perspective the evaluation of the expression for $`(r)`$ is straightforward. We need to calculate the mass spectrum by solving eigenvalue problem, i.e. diagonalizing the Hamiltonian,

$$2P^+P^{}(K)|\psi _n(K)=M_n^2(K)|\psi _n(K).$$
(7)
The problem is the large number of particles in the theory which has the Fock space growing exponentially with the harmonic resolution $`K`$. The necessary numerical improvements include writing a C++ code with an efficient data structure, incorporation of the discrete flavor symmetry of the problem, and an increase of numerical efficiency by an improved version of the Lanzcos algorithm. The hardware requirements are quite modest. We work with a Linux workstation with a Pentium III processor at 733 MHz and 2 GB RAM. Typical running times for large-scale computations are in the order of a few days.

### 2.3 Results

The correlator $`(r)`$, Eq. (2.2), is determined by a numerical calculation of the mass spectrum of the $`𝒩=(8,8)`$ SYM theory. One problem with the discrete approach is the existence of unphysical states. Additionally, the number of partons in the massless unphysical states is even/odd for $`K`$ even/odd. Since the correlator, Eq. (2.2), is only sensitive to two-particle contributions, the resulting curves $`(r)`$ are different for even and odd $`K`$. Furthermore, the unphysical states yield also a $`1/r^4`$ behavior, but have a wrong and dominant $`N_c`$ dependence. Therefore we cannot see regular contribution at large $`r`$. We can, however, take the different behavior of the curves to establish where the approximation breaks down. As a consistency check we note that the approximation breaks down at larger and larger $`r`$ as the harmonic resolution $`K`$ grows.

From the discussion of Sec. 2.1 we expect the correlator $`(r)`$ to change its behavior from $`1/r^4`$ to $`1/r^5`$ as $`r`$ increases. We should thus approach $`d/dr=1`$ in the continuum limit and would claim success if the derivative flattens at this value before the approximation breaks down. As we see in Fig. 1, the derivative approaches this line, but the approximation breaks down when the curve reaches a value of $`d/dr0.85`$ at $`K=6`$. We therefore have evidence that the Maldacena conjecture is correct, although not yet a decisive result.

## 3 Conclusions and Perspectives

To put things in perspective we state that SDLCQ is a viable way to solve quantum field theories. Results within this framework include spectra, correlators and other properties of two- and three-dimensional YM- and SYM-theories. A test of these results by an independent method, namely lattice gauge theory, is necessary and would be very much appreciated! As an example we showed a test of the Maldacena conjecture. Though the results are not totally conclusive, the values are within 10-15% of results expected from the conjecture. Improvements of the code and the numerics are possible and on the way.


text:
# The Evolution of the Galaxy Cluster Luminosity-Temperature Relation

## 1 Introduction

Galaxy clusters have three major mass components; the galaxies themselves comprise about 1% of the cluster mass, about 10% of the mass is contained in the hot ($``$107K) X-ray emitting gas of the intracluster medium (ICM), and the rest of the mass is contained in dark matter. The dark matter itself probably exhibits self-similar scaling of its properties down to at the least the sizes of groups of galaxies due to its collisionless properties, and has been modeled with precision (e.g. Navarro, Frenk, & White 1997). The ICM does not have the same scaling properties as the dark matter. Instead it has a core of hot matter which is more extended with respect to self-similar scaling in groups of galaxies and small galaxy clusters than in rich clusters (Ponman et al. 1999).

This break in the self-similar scaling between the hot intracluster medium and the dark matter raises questions about the formation of large structures. The leading explanation for the break is the presence of additional non-gravitational energy in the early stages of galaxy cluster formation, proposed by Kaiser (1991) and Evrard & Henry (1991). This energy produces an initial excess entropy that has a stronger effect on smaller and cooler galaxy clusters than high-mass clusters if the excess entropy is relatively constant for all clusters. There are five reasons to suspect an entropy excess. The first is the difference between the chemical properties and the spatial distribution of the ICM in groups and clusters with ICM temperatures less than about 1keV and those with ICM temperatures greater than 1keV (Renzini 1999). Second, the observed mass-temperature (M-T) relation is steeper than the relation predicted by self-similar scaling for clusters of ICM temperatures less than about 3keV (Horner, Mushotzky, & Scharf 1999, Finoguenov et al. 2001). Third, Ponman et al. (1999) found direct evidence of an entropy floor at low cluster temperature by looking at the entropy of the cluster gas at a fiducial radius as a function of the cluster temperature. Fourth, entropy injection at early epochs is necessary to explain the correlation function and level of the X-ray background (Pen 1999; Wu, Fabian & Nulsen 2000).

The fifth and final reason to suspect a substantial initial entropy is the relation between the bolometric luminosity of galaxy clusters and their temperature (L-T). If the simple scaling laws were applicable, the luminosity would scale as $``$T2 (Kaiser 1986). The observed L-T relation is actually closer to L$``$T3 (Henry & Arnaud 1991, David et al. 1993, Henry 1997, Arnaud & Evrard 1999, Borgani et al. 1999, Riechart et al. 1999, Fairley et al. 2000, Henry 2000). Including an initial entropy in numerical simulations of galaxy cluster formation can produce an L-T relation closer to the observational value (Bialek et al. 2001, Tozzi & Norman 2001).

Initial entropy can be introduced into cluster formation scenarios at different times and from different sources such as star formation or active galactic nuclei (AGN). If the entropy is not present when the gas is accreted onto the cluster, a much higher level is required to overcome the effects of cooling of high density gas in the cluster core. Wu, Fabian & Nulsen (2000) concluded that the energies required for the initial entropy may be provided by either supernovae or AGN, however, the conditions for which the supernova energy injection is large enough to produce the observed relations are highly contrived. They found that AGN easily produce sufficient energy although the mechanism for using this energy to heat the hot gas is not known. Fujita (2001) found that blast waves driven by quasars are a possible heating mechanism for the intragroup gas prior to falling into the galaxy clusters.

Not all studies have concluded that additional entropy is required to produce the observed scaling laws of L-T and M-T. Muanwong et al. (2001) simulated galaxy cluster formation including radiative cooling with cool gas dropout and were able to reproduce L$``$T3 without adding any entropy to the gas. Voit & Bryan (2001) and Voit et al. (2002) propose a similar mechanism in which radiative cooling with subsequent supernova heating eliminate low-entropy gas. In these models the self-similar scaling is broken because cooling is more efficient at lower temperatures.

The L-T relation has been well studied at low redshift, however, the situation at higher redshift is less clear. Self-similar scaling laws predict that L$``$T2(1+z)1.5 for $`\mathrm{\Omega }_M`$=1 (where $`\mathrm{\Omega }_M`$ is the present matter density in units of the critical density), which would indicate a strong positive evolution, but these simple scaling laws are contra-indicated by current observational evidence. Henry et al. (1994), using three redshift bins, found that there is moderate to no evolution out to a redshift of 0.33. Mushotzky & Scharf (1997), using galaxy clusters that had been observed with ASCA, found evidence for no evolution out to a redshift of 0.4. Fairley et al. (2000) found that L$``$T3.15(1+z)0.60±0.38 for an $`\mathrm{\Omega }_M`$=0.3 universe, which is consistent with no evolution in the L-T relation out to a redshift of 0.8. Sadat et al. (1999) found some evidence for positive evolution, although their analysis estimates $`\mathrm{\Omega }_M`$0.85, which is in disagreement with the majority of recent results which indicate an $`\mathrm{\Omega }_M`$ of 0.2 to 0.4. Arnaud, Aghanim, & Neumann (2001) used ASCA and ROSAT data for 25 hot (kT$`>3.5`$keV) clusters, and found that A is positive for a flat universe with $`\mathrm{\Omega }_M`$=0.4.

The L-T relation not only plays an important role in discerning the physics behind the formation of galaxy clusters, as summarized above, but it provides a link between observations of clusters and estimation of cosmological parameters. Cluster number abundance evolution can constrain the shape and amplitude of the mass fluctuation power spectrum as well as the matter density of the universe. When using luminosity to constrain cosmology, it is necessary to modify the mass-luminosity (M-L) relation using the observed L-T relation to incorporate the fact that the luminosities are not given by the self-similar scaling laws. Also, galaxy cluster samples are selected via their X-ray luminosity, but the X-ray temperature is more directly linked to the cluster mass and hence models of cluster abundance. The L-T relation is used to convert the luminosity selection function to the temperature selection function. These topics are beyond the scope of this paper, but for a complete discussion of the methods, see Henry (2000).

We constructed the L-T relation for a sample of galaxy clusters which have all been observed by ASCA. The sample is comprised of all of the clusters of which we are aware with 0.3$`<`$z$`<`$0.6 that have been observed with ASCA, in combination with the clusters in the sample in David et al. 1993 for which there are ASCA data available, giving us a total sample of 85 clusters. This sample is not flux limited but is assumed to be representative of galaxy clusters. While data from Chandra or XMM might be better suited for our purposes, ASCA data are the only ones available for a sufficiently large number of clusters to conduct a statistically relevant uniform study. The ASCA satellite has two high-quality spectroscopic instruments covering an energy range similar to the typical temperature range of galaxy clusters (kT$``$2$``$10keV). Many of the previous studies have used ROSAT data alone or in combination with ASCA data. ROSAT is only sensitive to a small range of energies (0.1$``$2.4keV) which are less than the average cluster temperature. Using only ASCA data gave us a sample which is uniform and allows us to do high precision statistical analysis. The sample most similar to ours is the ASCA Cluster Catalogue, which contains 273 galaxy clusters and groups all observed with ASCA (Horner 2001). This work used both pointed and serendipitous observations of clusters and explored the L-T, M-T, and optical velocity dispersion ($`\sigma `$)-T relation out to a redshift of about 0.5.

We examined the slope of the L-T relation at low redshift ($`<`$0.3, 53 clusters), high redshift (0.3$`<`$z$`<`$0.6, 32 clusters), and for the dataset as a whole. We investigated whether the L-T relation evolves with redshift for two different cosmologies thereby testing the prediction of little to no evolution out to z$``$1 if there was a significant source of non-gravitational energy available durning the early stages of cluster formation (Bialek et al. 2001, Tozzi & Norman 2001, Bower et al. 2001). We assumed a Hubble constant of 50 km s-1Mpc-1 throughout.

## 2 Data

For the z$``$0.3 clusters, we determined the integrated temperature, uncorrected for cooling flows, and luminosity of the high redshift clusters using ftools and XSPEC. Cooling flow corrections are generally not possible with ASCA for clusters at these redshifts because of the spatial resolution of the observations. The ASCA Gas Imaging Spectrometers (GIS) were operated in the normal PH mode and the Solid-State Imaging Spectrometers (SIS) were operated in either FAINT or BRIGHT mode, usually with two CCD chips active. Data were screened and discarded when the X-ray telescopes (XRTs) were less than 10 from the Earth, the geomagnetic rigidity was smaller than 6 GeV, and the XRT for the SIS-0 and SIS-1 were less that 40 to 20 respectively from the sunlit Earth. Background was acquired from the same exposures, usually from annuli surrounding the cluster.

Source counts were accumulated from 6.125’ and 2.5’ radii regions for the GIS and SIS respectively. The different size regions reflect the different spatial resolutions of the two instruments. The source spectra were grouped until each bin contained at least 20 counts, the background was grouped with the same binning and subtracted, and the net spectra from the four detectors were simultaneously fitted with XSPEC 10. The adjustable parameters were the GIS and SIS normalizations, temperature, abundance, and hydrogen column density for the SIS. The fixed parameters were the redshift and hydrogen column density for the GIS. The total flux and luminosity were determined from the GIS normalization, assuming the clusters are point sources. Our temperature and luminosity measurements were usually in excellent agreement with the values reported by others.

We used two different cosmologies for our analysis: the canonical matter-dominated cosmology with the present ratio of the density of matter in the universe to the critical density required to close the universe, $`\mathrm{\Omega }_M`$, equal to one and $`\mathrm{\Omega }_\mathrm{\Lambda }\frac{\mathrm{\Lambda }}{3H_0^2}=0`$ where $`\mathrm{\Lambda }`$ is the cosmological constant and H0 is the present Hubble constant. The other is a cosmology with $`\mathrm{\Omega }_M`$=0.3 and $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.7, which is consistent with the results from high redshift type Ia supernovae (Perlmutter et al. 1999, Schmidt et al. 1998) and many CMB results (e.g. Melchiorri et al. 2000). We converted the X-Ray band luminosities into bolometric luminosities using bolometric corrections derived with XSPEC. The properties of the high redshift clusters are listed in Table 1, where we include the luminosities and their errors for both cosmologies. The mean redshift of the high redshift clusters is 0.34.

For the z$`<`$0.3 clusters, we used the luminosities as published by White, Jones, & Forman (1997). White (2000) used ASCA data to determine the integrated non-cooling flow corrected temperatures of the clusters in the low redshift portion of our sample, and we use these values in our analysis. We have listed these clusters and their properties in Table 2. The published luminosities are for $`\mathrm{\Omega }_M`$=1.0 and $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.0, which we converted to luminosities for the $`\mathrm{\Omega }_M`$=0.3 $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.7 cosmology by using the ratio of their luminosity distances:

$$L_i=\frac{d_{L_i}^2}{d_{L_j}^2}L_j$$
(1)
$$d_L=(1+z)_0^z\frac{c}{H_0}dz^{}[\mathrm{\Omega }_\mathrm{\Lambda }+\mathrm{\Omega }_M(1+z^{})^3]^{0.5}$$
(2)
The mean redshift of the low redshift clusters is 0.05; the mean redshift of all the clusters in the dataset is 0.179.

## 3 Analysis

We devised a number of tests to examine how galaxy cluster luminosity scales with temperature, and whether or not the L-T relation has any redshift dependence. We assumed that the luminosity goes as a power law in temperature, as well as a power law in (1+z). There is some intrinsic scatter in this relation. Many authors have used the BCES method (Akritas & Bershady,1996), which includes errors on all variables and allows for intrinsic scatter, to measure the slopes and scatter in the same relations (Markevitch 1998, & Ikebe et al. 2001). Our method from Numerical Recipes seems equivalent as we obtained nearly identical results for the temperature exponent.

We adoped the following form for the L-T relation:

$$L_{bol,44}=CT^\alpha (1+z)^A.$$
(3)
Taking the logarithm of this equation, we found that:

$$log(L_{bol,44})=log(C)+\alpha log(T)+Alog(1+z).$$
(4)
For our analysis of these data, we included the errors on both the luminosity and the temperature, and we assumed that our redshifts do not contribute any error. The discussion in Numerical Recipes (Press et al. 1988) describes how $`\chi ^2`$ is related to the errors on each of the quantities, $`ϵ_L=\sigma `$(logL)=0.4343$`\sigma _L/L`$ and $`ϵ_T=\sigma `$(logT)=0.4343$`\sigma _T/T`$, where $`\sigma _L`$ and $`\sigma _T`$ are the measured errors on the luminosity and temperature. The temperature errors were symmeterized by using the average of the plus and minus errors. This discussion lead us to the following expression for $`\chi ^2`$:

$$\chi ^2=\underset{i=1}{\overset{N}{}}\frac{(log(L_{bol,44,i})log(C)\alpha log(T_i)Alog(1+z_i))^2}{ϵ_{L_i}^2+\alpha ^2ϵ_{T_i}^2}$$
(5)
where N is the number of clusters.

By setting the derivative of $`\chi ^2`$ with respect to log(C) equal to zero, the value of log(C) at the minimum $`\chi ^2`$ can be expressed as a function of the other two parameters, A and $`\alpha `$:

$$log(C)=\frac{_{i=1}^N(log(L_{bol,44,i})\alpha log(T_i)Alog(1+z_i))(ϵ_{L_i}^2+\alpha ^2ϵ_{T_i}^2)^1}{_{i=1}^N(ϵ_{L_i}^2+\alpha ^2ϵ_{T_i}^2)^1}$$
(6)
Substituting equation (6) into equation (5), we obtained an expression for $`\chi ^2`$ in terms of A and $`\alpha `$. We performed a grid search of $`\chi ^2`$ to found the minimum with respect to A and $`\alpha `$ and solved for log(C) for the particular dataset. The results for each dataset are given in Tables 3, 4, and 5. We found the best fit values for each of the parameters for the two cosmologies for two different scenarios. In one scenario we solved for A, and in the other scenario we set A=0 and fit for only $`\alpha `$. In this way we can look at the L-T relation independent of the redshift of the galaxy clusters. Table 3 contains the results of these calculations for the combined sample and Tables 4 and 5 contain the results we obtained with the low and high redshift samples individually. Figures 1-3 show a plot of our data with the best fits overlaid for both the A=0 case and the case where we fit for A. Figures 2 and 3 show the best fits to the low or high redshift data as well as the best fit found using the combined sample for comparison.

## 4 Error Analysis

### 4.1 Errors on the Parameters

As there is intrinsic scatter in the data (see section 4.2 below), $`\chi ^2`$ is quite large, so we resorted to numerical methods to estimate the error on each of the parameters. We simulated 10,000 datasets using the bootstrap method. The random datasets were created by randomly drawing N data points from the original dataset. After each random draw, we put that point back into the original dataset so that it could possibly be drawn again. This scenario is likely to produce a dataset which has a few clusters included more than once and others which may be excluded. We then ran our $`\chi ^2`$ minimization routine on each of the random datasets to fit our parameters. To estimate 1-$`\sigma `$ errors on the parameters, we found the 16% and 84% confidence levels for each from the corresponding points of the cumulative distributions of each parameter as shown in figures 4-6. These errors are included in Tables 3, 4 and 5 and are for the case of one interesting parameter. In figures 7-9 we plot A vs. $`\alpha `$ for each of our Montecarlo simulations. The ellipses shown are the smallest area encompassing 68% and 95% of the points, found using a grid search algorithm. They are the errors for the case of two interesting parameters, also listed in Tables 3, 4, and 5.

In summary, we found that for $`\mathrm{\Omega }_M`$=1.0, $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.0:

$$log(L_{bol,44})=(2.815_{0.316}^{+0.322}\pm 0.42)log(T)+(1.134_{1.073}^{+1.057}\pm 1.66)log(1+z)+(1.167_{0.221}^{+0.216}\pm 0.25),$$
(7)
and that for $`\mathrm{\Omega }_M`$=0.3, $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.7:

$$log(L_{bol,44})=(2.822_{0.323}^{+0.320}\pm 0.43)log(T)+(2.052_{1.058}^{+1.073}\pm 1.63)log(1+z)+(1.126_{0.219}^{+0.223}\pm 0.26).$$
(8)
where the errors are 68% confidence for one or two interesting parameters respectively.

### 4.2 Characterization of the Intrinsic Scatter in the L-T Relation

To estimate the dispersion in the L-T relation, we compared our luminosity data with the calculated luminosities based on the temperatures of the clusters and equation 7 or 8. We calculated two quantities: the difference between the predicted and measured luminosity in linear space ($`\mathrm{\Delta }`$L) and in log space ($`\mathrm{\Delta }`$logL). The mean and standard deviation of these differences for $`\mathrm{\Delta }`$L and $`\mathrm{\Delta }`$logL for each of our sets of parameters are listed in Tables 6 and 7. The distribution of $`\mathrm{\Delta }`$L is non-gaussian, as shown in Figure 10, while the distribution of $`\mathrm{\Delta }`$logL is approximately gaussian in nature as shown in Figure 11. Over each of the histograms, we plotted a lognormal distribution:

$$f(x;\mu ,\sigma )=(stepsize)(N)[\frac{1}{\sigma \sqrt{2\pi }}exp\frac{(x\mu )^2}{2\sigma ^2}]$$
(9)
where x is either $`\mathrm{\Delta }`$L (Figure 10) or $`\mathrm{\Delta }`$logL (Figure 11), and $`\mu `$ and $`\sigma `$ are the corresponding mean and standard deviation. The stepsize is the size of the bins in the histogram. For the latter case, the distribution is lognormal.

The standard deviations in $`\mathrm{\Delta }`$logL are very similar for all cases. For A non-zero, we measured a standard deviation of 0.282 for $`\mathrm{\Omega }_M`$=1.0, $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.0, and 0.283 for $`\mathrm{\Omega }_M`$=0.3, $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.7. Markevitch (1998) measured a $`\mathrm{\Delta }`$logL=0.181 for a sample of clusters with ASCA and ROSAT data without cooling flow corrections, which is somewhat lower than our measurements. Ikebe et al. (2001), using a flux limited sample of galaxy clusters with ROSAT and ASCA data and correcting for cooling flows, measured $`\mathrm{\Delta }`$logL=0.24. This $`\mathrm{\Delta }`$logL was measured with their $`\alpha `$ value of 2.47 (significantly lower than our average value) and including galaxy clusters down to a temperature of 1.4keV.

## 5 Conclusions

Previous studies at both low and high redshift have found $`\alpha `$3 (see earlier references). We found $`\alpha `$=3 within 1.52$`\sigma `$ for all of our data, independent of cosmology. Borgani et al. (1999), using the X-Ray Luminosity Function (XLF) from the Rosat Deep Cluster Survey (Rosati et al. 1998) and the Brightest Cluster Survey (Ebeling et al. 1997), constrained $`\alpha `$ to be between 3 and 4. Using their XLF and constraints on $`\alpha `$, they found 1$``$A$``$3 for an $`\mathrm{\Omega }_M`$=1.0 universe and A=0 implied a low density universe. Mushotzky & Scharf (1997) found A=0. Donahue et al. (1999) found a slightly negative value of A (for $`\mathrm{\Omega }_M`$=1.0, A=$``$1.4$`{}_{1.6}{}^{}{}_{}{}^{+0.8}`$, and for $`\mathrm{\Omega }_M`$=0.3 $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.7, A=$``$0.8$`{}_{1.1}{}^{}{}_{}{}^{+0.9}`$, as read from their figure 7), and rule out A=1.5; their results were also consistent with A=0. Reichart, Castander and Nichol (1999) determined the L-T relation for cooling flow corrected luminosities and temperatures. They found $`\alpha `$ = 2.80$`\pm `$0.15 and A = 0.35$`{}_{1.22}{}^{}{}_{}{}^{+0.54}`$ or 1.53$`{}_{1.22}{}^{}{}_{}{}^{+0.54}`$ for $`\mathrm{\Omega }_M`$=1, $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0 or $`\mathrm{\Omega }_M`$=0.3, $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.7 respectively. These results agree with ours. Horner (2001) found for Lbol$`>`$2x1044erg s-1 that $`\alpha `$=2.98$`\pm `$0.14 and A=0.02$`\pm `$0.16 for no cooling flow corretions and $`\mathrm{\Omega }_M`$=1.0 (his equation 5.7), again consistent with our results.

The A parameter is closely related to the duration and heating epoch of the ICM in the non-gravitational heating models (Cavaliere et al. 1997). Bialek et al. (2001) found that a model using nonzero initial entropy yielded an $`\alpha `$ consistent with observations. A consequence of this model is that A is approximately zero out to a redshift of 0.5. Tozzi & Norman (2001) included cooling and shocks in their model with an initial entropy, and they predicted A to be zero or only slightly positive out to a redshift of one. They found that changing cosmology does not have a strong effect on the value of A. The evolution expected in the cooling/drop out models has not yet been determined. Obviously if the evolution is different from the heating models then we may be able to discriminate between them.

Our results indicate that the value of A for the matter-dominated $`\mathrm{\Omega }_M`$=1.0 cosmology is smaller than for the $`\mathrm{\Omega }_M`$=0.3 $`\mathrm{\Omega }_\mathrm{\Lambda }`$=0.7 case, but that both results are consistent with zero. We conclude that our results are consistent with weak or no evolution of the L-T relation, and agree with the heating models mentioned above.

This work was supported by NASA grant NAG5-9166. M. Sornig thanks the Institute for Astronomy for its hospitality during a visiting studentship.