An appropriate extension of the effective potential theory is presented that permits the approximate calculation of the dynamical correlation functions for quantum systems. These are obtained by evaluating the generating functionals of the Mori products of quantities related to the relaxation functions in the (PQSCHA) pure self consistent harmonic approximation.
An appropriate extension of the effective potential theory is presented that permits the approximate calculation of the dynamical correlation functions for quantum systems. These are obtained by evaluating the generating functionals of the Mori products of quantities related to the relaxation functions in the (PQSCHA) pure self consistent harmonic approximation.
An overview on the theoretic formalism and up to date applications in quantum condensed matter physics of the effective potential and effective Hamiltonian methods is given. The main steps of their unified derivation by the so-called pure quantum self-consistent harmonic approximation (PQSCHA) are reported and explained. What makes this framework attractive is its easy implementation as well as the great simplification in obtaining results for the statistical mechanics of complicated quantum systems. Indeed, for a given quantum system the PQSCHA yields an effective system, i.e. an effective classical Hamiltonian with dependence on h(cross) and beta and classical-like expressions for the averages of observables, that has to be studied by classical methods. Anharmonic single-particle systems are analysed in order to get insight into the physical meaning of the PQSCHA, and its extension to the investigation of realistic many-body systems is pursued afterwards. The power of this approach is demonstrated through a collection of applications in different fields, such as soliton theory, rare gas crystals and magnetism. Eventually, the PQSCHA allows us also to approach quantum dynamical properties.
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled to the self-consistent solution of the memory kernel has recently proven to be highly successful for the computation of nonequilibrium dynamical averages. Here, we extend this formalism to treat symmetrized equilibrium time correlation functions for the spin-boson model. Following the first paper in this series [A. Montoya-Castillo and D. R. Reichman, J. Chem. Phys. 144, 184104 (2016)], we use a Dyson-type expansion of the projected propagator to obtain a self-consistent solution for the memory kernel that requires only the calculation of normally evolved auxiliary kernels. We employ the approximate mean-field Ehrenfest method to demonstrate the feasibility of this approach. Via comparison with numerically exact results for the correlation function Czz(t)=Re⟨σz(0)σz(t)⟩, we show that the current scheme affords remarkable boosts in accuracy and efficiency over bare Ehrenfest dynamics. We further explore the sensitivity of the resulting dynamics to the choice of kernel closures and the accuracy of the initial canonical density operator.
We review various theoretical methods that have been used in recent years to calculate dynamical correlation functions of many-body systems. Time-dependent correlation functions and their associated frequency spectral densities are the quantities of interest, for they play a central role in both the theoretical and experimental understanding of dynamic properties. The calculation of the relaxation function is rather difficult in most cases of interest, except for a few examples where exact analytic expressions are allowed. For most of systems of interest approximation schemes must be used. The method of recurrence relation has, at its foundation, the solution of Heisenberg equation of motion of an operator in a many-body interacting system. Insights have been gained from theorems that were discovered with that method. For instance, the absence of pure exponential behavior for the relaxation functions of any Hamiltonian system. The method of recurrence relations was used in quantum systems such as dense electron gas, transverse Ising model, Heisenberg model, XY model, Heisenberg model with Dzyaloshinskii-Moriya interactions, as well as classical harmonic oscillator chains. Effects of disorder were considered in some of those systems. In the cases where analytical solutions were not feasible, approximation schemes were used, but are highly model-dependent. Another important approach is the numerically exact diagonalization method. It is used in finite-sized systems, which sometimes provides very reliable information of the dynamics at the infinite-size limit. In this work, we discuss the most relevant applications of the method of recurrence relations and numerical calculations based on exact diagonalizations.
We review various theoretical methods that have been used in recent years to calculate dynamical correlation functions of many-body systems. Time-dependent correlation functions and their associated frequency spectral densities are the quantities of interest, for they play a central role in both the theoretical and experimental understanding of dynamic properties. In particular, dynamic correlation functions appear in the fluctuation-dissipation theorem, where the response of a many-body system to an external perturbation is given in terms of the relaxation function of the unperturbed system, provided the disturbance is small. The calculation of the relaxation function is rather difficult in most cases of interest, except for a few examples where exact analytic expressions are allowed. For most of systems of interest approximation schemes must be used. The method of recurrence relation has, at its foundation, the solution of Heisenberg equation of motion of an operator in a many-body interacting system. Insights have been gained from theorems that were discovered with that method. For instance, the absence of pure exponential behavior for the relaxation functions of any Hamiltonian system. The method of recurrence relations was used in quantum systems such as dense electron gas, transverse Ising model, Heisenberg model, XY model, Heisenberg model with Dzyaloshinskii-Moriya interactions, as well as classical harmonic oscillator chains. Effects of disorder were considered in some of those systems. In the cases where analytical solutions were not feasible, approximation schemes were used, but are highly model-dependent. Another important approach is the numericallly exact diagonalizaton method. It is used in finite-sized systems, which sometimes provides very reliable information of the dynamics at the infinite-size limit. In this work, we discuss the most relevant applications of the method of recurrence relations and numerical calculations based on exact diagonalizations. The method of recurrence relations relies on the solution to the coefficients of a continued fraction for the Laplace transformed relaxation function. The calculation of those coefficients becomes very involved and, only a few cases offer exact solution. We shall concentrate our efforts on the cases where extrapolation schemes must be used to obtain solutions for long times (or low frequency) regimes. We also cover numerical work based on the exact diagonalization of finite sized systems. The numerical work provides some thermodynamically exact results and identifies some difficulties intrinsic to the method of recurrence relations.
Three decades ago, the quantum Langevin-like equation (Mori formula) was used to reformulate the linear response theory (Kubo formula) in the continued fraction formalism. Since then, the Mori formula has often been used to evaluate transport coefficients, but only within the Born approximation. Very recently, a rigorous closed-form solution to the Mori formula for transport coefficients has been obtained. In the present study, we prove the equivalence of the closed-form solution to the Mori formula and the Kubo formula using the general relations between correlation functions and then comment on the Born approximation.