Reconstruction of thermally-symmetrized quantum autocorrelation functions from imaginary-time data

In this paper, I propose a technique for recovering quantum dynamical information from imaginary-time data via the resolution of a one-dimensional Hamburger moment problem. It is shown that the quantum autocorrelation functions are uniquely determined by and can be reconstructed from their sequence of derivatives at origin. A general class of reconstruction algorithms is then identified, according to Theorem 3. The technique is advocated as especially effective for a certain class of quantum problems in continuum space, for which only a few moments are necessary. For such problems, it is argued that the derivatives at origin can be evaluated by Monte Carlo simulations via estimators of finite variances in the limit of an infinite number of path variables. Finally, a maximum entropy inversion algorithm for the Hamburger moment problem is utilized to compute the quantum rate of reaction for a one-dimensional symmetric Eckart barrier.Comment: 15 pages, no figures, to appear in Phys. Rev.

Ground-State Dynamical Correlation Functions: An Approach from Density Matrix Renormalization Group Method

A numerical approach to ground-state dynamical correlation functions from Density Matrix Renormalization Group (DMRG) is developed. Using sum rules, moments of a dynamic correlation function can be calculated with DMRG, and with the moments the dynamic correlation function can be obtained by the maximum entropy method. We apply this method to one-dimensional spinless fermion system, which can be converted to the spin 1/2 Heisenberg model in a special case. The dynamical density-density correlation function is obtained.Comment: 11 pages, latex, 4 figure

Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications

We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account correlation-induced changes to the total charge density and effective Kohn-Sham Hamiltonian. A linear muffin-tin orbital basis-set is used, and the charge density is computed from moments of the many body momentum-distribution matrix. The calculation of the total energy is also considered, with a proper treatment of high-frequency tails of the Green's function and self-energy. The method is illustrated on two materials with well-localized 4f electrons, insulating cerium sesquioxide Ce2O3 and the gamma-phase of metallic cerium, using the Hubbard-I approximation to the dynamical mean-field self-energy. The momentum-integrated spectral function and momentum-resolved dispersion of the Hubbard bands are calculated, as well as the volume-dependence of the total energy. We show that full self-consistency over the charge density, taking into account its modification by strong correlations, can be important for the computation of both thermodynamical and spectral properties, particularly in the case of the oxide material.Comment: 20 pages, 6 figures (submitted in The Physical Review B

Dynamics of the spin-half Heisenberg chain at intermediate temperatures

Combining high-temperature expansions with the recursion method and quantum Monte Carlo simulations with the maximum entropy method, we study the dynamics of the spin-1/2 Heisenberg chain at temperatures above and below the coupling J. By comparing the two sets of calculations, their relative strengths are assessed. At high temperatures, we find that there is a low-frequency peak in the momentum integrated dynamic structure factor, due to diffusive long-wavelength modes. This peak is rapidly suppressed as the temperature is lowered below J. Calculation of the complete dynamic structure factor S(k,w) shows how the spectral features associated with the two-spinon continuum develop at low temperatures. We extract the nuclear spin-lattice relaxation rate 1/T1 from the w-->0 limit, and compare with recent experimental results for Sr2CuO3 and CuGeO3. We also discuss the scaling behavior of the dynamic susceptibility, and of the static structure factor S(k) and the static susceptibility X(k). We confirm the asymptotic low-temperature forms S(pi)~[ln(T)]^(3/2) and X(pi)~T^(-1)[ln(T)]^(1/2), expected from previous theoretical studies.Comment: 15 pages, Revtex, 14 PostScript figures. 2 new figures and related discussion of the recursion method at finite temperature adde

Dynamical Properties of a Haldane Gap Antiferromagnet

We study the dynamic spin correlation function of a spin one antiferromagnetic chain with easy-plane single-ion anisotropy. We use exact diagonalization by the Lancz\H os method for chains of lengths up to N=16 spins. We show that a single-mode approximation is an excellent description of the dynamical properties. A variational calculation allows us to clarify the nature of the excitations. The existence of a two-particle continuum near zero wavevector is clearly seen both in finite-size effects and in the dynamical structure factor. The recent neutron scattering experiments on the quasi-one-dimensional antiferromagnet NENP are fully explained by our results.Comment: 14 pages, SphT/92-135 plain tex with Postscript figures included. Postscipt file available by anonymous ftp at amoco.saclay.cea.fr by get pubs.spht/92-135.ps local_file (290 kb) or get pubs.spht/92-135.ps.Z local_file.Z (compressed - 120 kb

Dynamic image potential at an Al(111) surface

We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V-im not present in any local-density approximation for exchange and correlation. We solve the energy-dependent quasiparticle equations and calculate the effective local potential experienced by electrons in the near-surface region. The relative contribution of exchange proves to be very different for states above the Fermi level. The image-plane position for interacting electrons is closer to the surface than for the purely electrostatic effects felt by test charges, and, like its classical counterpart, is drawn inwards by the effects of atomic structure

On the correct strong-coupling limit in the evolution from BCS superconductivity to Bose-Einstein condensation

We consider the problem of the crossover from BCS superconductivity to Bose-Einstein condensation in three dimensions for a system of fermions with an attractive interaction, for which we adopt the simplifying assumption of a suitably regularized point-contact interaction. We examine in a critical way the fermionic (self-consistent) T-matrix approximation which has been widely utilized in the literature to describe this crossover above the superconducting critical temperature, and show that it fails to yield the correct behaviour of the system in the strong-coupling limit, where composite bosons form as tightly bound fermion pairs. We then set up the correct approximation for a ``dilute'' system of composite bosons and show that an entire new class of diagrams has to be considered in the place of the fermionic T-matrix approximation for the self-energy. This new class of diagrams correctly describes both the weak- and strong-coupling limits, and consequently results into an improved interpolation scheme for the intermediate (crossover) region. In this context, we provide also a systematic mapping between the corresponding diagrammatic theories for the composite bosons and the constituent fermions. As a preliminary result to demonstrate the numerical effect of our new class of diagrams on physical quantities, we calculate the value of the scattering length for composite bosons in the strong-coupling limit and show that it is considerably modified with respect to the result obtained within the self-consistent fermionic T-matrix approximation.Comment: 25 pages, 14 figures included in pape

Insulator-Metal Transition in the One and Two-Dimensional Hubbard Models

We use Quantum Monte Carlo methods to determine $T=0$ Green functions, $G(\vec{r}, \omega)$, on lattices up to $16 \times 16$ for the 2D Hubbard model at $U/t =4$. For chemical potentials, $\mu$, within the Hubbard gap, $|\mu | < \mu_c$, and at {\it long} distances, $\vec{r}$, $G(\vec{r}, \omega = \mu) \sim e^{ -|\vec{r}|/\xi_l}$ with critical behavior: $\xi_l \sim | \mu - \mu_c |^{-\nu}$, $\nu = 0.26 \pm 0.05$. This result stands in agreement with the assumption of hyperscaling with correlation exponent $\nu = 1/4$ and dynamical exponent $z = 4$. In contrast, the generic band insulator as well as the metal-insulator transition in the 1D Hubbard model are characterized by $\nu = 1/2$ and $z = 2$.Comment: 9 pages (latex) and 5 postscript figures. Submitted for publication in Phys. Rev. Let