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Journal of Physics Condensed Matter

Green functions for strongly correlated electronic systems

Canio Noce

Published Oct 7, 1991• 5 citations
Publisher

Abstract

By means of the path-integral formalism, a general procedure for the evaluation of the exact n-point Green functions at finite temperature is developed for the analysis of strongly correlated electron systems. The densities of states for two different types of electrons are written by using a non-standard perturbation expansion.
DOI
10.1088/0953-8984/3/40/003

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In the quantum field theory with the vacuum being the ground state the Green functions are the vacuum expectation values of the chronological, retarded or advanced products of the field operators (Bjoken & Drell, 1964; Itzykson & Zuber, 1985; Peskin & Schroeder, 1995). They are the generalized functions of the real time variables ti (and also other spatial coordinates). For the application of the Green function technique to the study of the timeindependent phenomena in equilibrium many-body systems at a finite temperature, the Matsubara imaginary time Green functions were introduced and widely used (Abrikosov et al., 1975; Bruuns & Flensberg, 2004; Haken, 1976). They are the mean values over a statistical ensemble at a finite temperature of the chronological products of the imaginary timedependent operators. Both these types of Green functions are inadequate for the application to the study of the time-dependent phenomena in the many-body systems with a finite density and at a finite temperature, in particular the non-equilibrium systems. For the application to the study of the time-dependent dynamical processes in non-equilibrium many-body systems Keldysh (Keldysh, 1965) has introduced a more general class of timedependent Green functions at finite temperature and density. They are the mean values of the time-ordered products of quantum operators in the Heisenberg picture over statistical ensembles of many-body systems with finite densities and at finite temperatures (which may be non-vanishing). The simplest example is the two-point Green function
Description of electron correlation is crucial to chemical accuracy in quantum chemical calculations. However, the interaction of electrons in a system is an insoluble many-body problem. Constructing approximations to describe electron correlation is a challenging task, but there has been success in the quantum chemistry community using wavefunction methods and density functional theory. However, there are still challenges to be overcome in areas such as theoretical solid state chemistry, which requires description of large systems and the use of finite temperature. Large system sizes and finite temperature can be difficult to treat solely with the currently available methods. Therefore, a new class of methods, based on the temperature-dependent Green's function, is implemented and explored. This thesis is toward investigating the use of temperature-dependent Green's functions for ab-initio quantum chemistry. That is, we are treating a quantum chemical Hamiltonian with realistic electron interactions. While this formalism has been applied to model systems in the condensed matter community, its has been used much less by the quantum chemistry community. Therefore, the numerical behavior and accuracy of Green's function methods for quantum chemical calculations is relatively unknown. This work investigates the ability of the temperature-dependent Green's function, which is an ensemble formalism, to give access to temperature dependent thermodynamic quantities such as free energy and entropy when calculated in a second-order and perturbative manner (GF2). We find that this method is able to give good accuracy for lower temperatures and excellent accuracy for higher temperatures for a molecular case and is able to qualitatively describe a simple model of a solid. The results of this work are presented in chapter 3. Although Green's functions have a clear connection with spectra at zero temperature, it is not straight forward to obtain spectra from the finite temperature Green's function, which is calculated on the imaginary frequency axis. Therefore, we must investigate methods to obtain spectral quantities in a consistent and reliable manner from the imaginary axis. Chapter 4 investigates several methods to do so and we compare our results with experimental and highly accurate benchmark data. We find that it is possible to obtain spectral quantities that can differ by several electron volts, even if the same level of theory is used to obtain the Green's function. This reiterates that finding a spectrum from the imaginary axis is nontrivial and that one must exercise caution when comparing spectral quantities that were calculated using different techniques, even if they are treated with the same theoretical accuracy. Accessing larger systems with the Green's function requires the use of quantum embedding. Quantum embedding describes nontrivial electron interaction between a highly accurate ``active space'' or ``impurity'' and a larger, lower level ``environment''. It is challenging to construct an impurity solver that is reliable at low temperatures. In chapter 5 of this work, we implement and test a temperature dependent configuration interaction impurity solver for quantum embedding. This solver can be used in quantum embedding schemes such as dynamical mean field theory and self-energy embedding theory for larger systems. Overall, this thesis has made progress toward using Green's functions for ab-initio quantum chemistry at finite temperature. Groundwork has been laid for using this formalism to calculate thermodynamics and spectra using a Green's function with realistic electron interactions and to explore quantum embedding using an impurity solver at low temperatures.
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We have developed an approach to calculate the single-particle Green function of a one-dimensional many-body system in the strongly localized limit at zero temperature. Our approach sums the contributions of all possible forward scattering paths in configuration space. We demonstrate that for fermions and nearest neighbors interactions the Green function factorizes at every link connecting two sites with the same occupation. As a consequence, the conductance distribution function for interacting systems is log-normal, in the same universality class as non-interacting systems. We have developed a numerical procedure to calculate the ground state and the Green function, generating all possible paths in configuration space. Our results agree with results obtained by exact diagonalization of small systems in the limit of large disorder.