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Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics

Accurate quantum and statistical mechanics from system-specific operator expansions

Alexander N. Drozdov, J. Javier Brey

Published Sep 1, 1998• 3 citations
Publisher

Abstract

An effective and flexible numerical scheme is proposed to calculate the quantum and statistical mechanics of multidimensional systems in a simple economic way. The basic idea is to split the Hamiltonian operator into a reference separable part, whose solution can be obtained by a combination of analytic and numerical techniques, and a term containing nonseparable interactions and then to employ a symmetric decomposition of the time evolution operator, which is exact up to a high order in the time step. The method is applicable to a wide range of coupling potentials and requires numerical effort that scales only linearly with the number of degrees of freedom involved. To verify the utility of the present approach, two model systems with strongly anharmonic mode coupling are considered. The applications show that the method accurately describes the dynamics for fairly long times with moderate coupling strengths and is still much less arduous than a general numerically exact calculation.

DOI
10.1103/physreve.58.2859

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An effective and flexible numerical scheme is proposed to calculate the quantum and statistical mechanics of multidimensional systems in a simple economic way. The basic idea is to split the Hamiltonian operator into a reference separable part, whose solution can be obtained by a combination of analytic and numerical techniques, and a term containing nonseparable interactions and then to employ a symmetric decomposition of the time evolution operator, which is exact up to a high order in the time step. The method is applicable to a wide range of coupling potentials and requires numerical effort that scales only linearly with the number of degrees of freedom involved. To verify the utility of the present approach, two model systems with strongly anharmonic mode coupling are considered. The applications show that the method accurately describes the dynamics for fairly long times with moderate coupling strengths and is still much less arduous than a general numerically exact calculation.
In this paper we report a new method for resummation of operator expansions of the evolution operator. These resummation techniques are applied to the Feynman propagator and then to the derivation of an effective Schrödinger equation for general system–bath problems. This paper presents a significant advance over work previously reported by us [J. Chem. Phys. 96, 5952 (1992)], and it provides a highly accurate way to calculate quantum mechanical data for many dimensional systems. We then apply this new analytic resummation technique to the calculation of flux–flux correlation functions for two, three, and four dimensional problems in order to study the range of applicability of the approach. For moderate frequencies and coupling strengths, not only is the resummed operator calculational method essentially exact, it also requires a fraction of the computer time that the exact calculation consumes. For truly many dimensional problems this approach should provide the first accurate quantum mechanics of rate processes.
We describe an efficient path integral scheme for calculating the propagator of an arbitrary quantum system, as well as that of a stochastic system in special cases where the Fokker–Planck equation obeys strict detailed balance. The basic idea is to split the respective Hamiltonian into two exactly solvable parts and then to employ a symmetric decomposition of the time evolution operator, which is exact up to a high order in the time step. The resulting single step propagator allows rather large time steps in a path integral and leads to convergence with fewer time slices. Because it involves no system-specific reference system, the algorithm is amenable to all known numerical schemes available for evaluating quantum path integrals. In this way one obtains a highly accurate method, which is simultaneously fast, stable, and computationally simple. Numerical applications to the real time quantum dynamics in a double well and to the stochastic dynamics of a bistable system coupled to a harmonic mode show our method to be superior over the approach developed by the Makri group in their quasiadiabatic propagator representation, to say nothing about the propagation scheme based on the standard Trotter splitting.
In order to model realistic quantum devices it is necessary to simulate quantum systems strongly coupled to their environment. To date, most understanding of open quantum systems is restricted either to weak system-bath couplings or to special cases where specific numerical techniques become effective. Here we present a general and yet exact numerical approach that efficiently describes the time evolution of a quantum system coupled to a non-Markovian harmonic environment. Our method relies on expressing the system state and its propagator as a matrix product state and operator, respectively, and using a singular value decomposition to compress the description of the state as time evolves. We demonstrate the power and flexibility of our approach by numerically identifying the localisation transition of the Ohmic spin-boson model, and considering a model with widely separated environmental timescales arising for a pair of spins embedded in a common environment.
Numerous examples in condensed matter physics possess an effective Hamiltonian structure involving two-body anharmonic interactions between elementary excitations. The effective second-quantised Hamiltonian used to model these systems is essentially of the same form except for the particulars of the interaction parameters and the statistics of the particles which are interacting. The author investigates such systems in the limit of strongly anharmonic interactions which may possibly lead to symmetry breaking. He introduces quantum field operators and calculates their equations of motion. The interaction coefficients are expanded in a Taylor series about the critical mode to second order to illustrate the method, but he gives the expansion to infinite order for completeness. It is demonstrated that both in first and second order the equations of motion are reduced to a system of highly nonlinear coupled partial differential equations (PDE) for the field operator. He shows that the form of the second-order equation is exact due to renormalisation theory, in the case where the Hamiltonian coefficients represent operators in real space which are isotropic, and incorporates symmetries and topologies which would appear in an expansion to infinite order. This special situation arises in a very wide range of physical examples. These equations can be solved exactly using a particular ansatz in conjunction with recent mathematical developments in the field of non-linear analysis. In particular, the method of symmetry reduction for PDE provides a complete set of symmetry variables for the type of equations used in the study.
This paper presents a novel approach to quantum computing leveraging multi-scale modeling and simulation. The core claim is to develop a method capable of simultaneously simulating quantum systems at both microscopic and macroscopic levels, thereby enhancing the precision and efficiency of quantum computations. This is achieved through the construction of a multi-scale model integrating quantum mechanics and classical mechanics, coupled with advanced numerical simulation techniques. The proposed framework addresses the limitations of current quantum simulation methods by offering a more holistic representation of quantum systems. This allows for a deeper understanding of quantum phenomena and ultimately contributes to the advancement of quantum computing technologies. The key mathematical components utilized within this framework include the Schrödinger equation, perturbation theory, and various numerical integration schemes. Specifically, the time evolution of a quantum state is governed by the equation: (iħ ∂/∂t) |ψ(t)> = H |ψ(t)> where |ψ(t)> is the quantum state at time *t*, *ħ* is the reduced Planck constant, and *H* is the Hamiltonian operator. Perturbation theory, used to approximate the solution when the Hamiltonian is not solvable exactly, relies on the expansion: |ψperturbed>(t) = |ψunperturbed>(t) + ∑n=1∞ (-1)n+1 *An* |ψn>(t) where *An* are the perturbation coefficients. Numerical integration techniques, such as the Runge-Kutta method, are employed to approximate the time evolution operator. The accuracy of the simulation is critically dependent on the chosen time step, Δt, and the order of the integration method. A smaller Δt generally leads to higher accuracy but requires more computational resources. The overall approach seeks to bridge the gap between theoretical quantum mechanics and practical quantum computation, offering a viable path towards building more sophisticated and reliable quantum computers.
We propose an efficient path integral scheme for calculating the quantum dynamics of an arbitrary one-dimensional system coupled nonlinearly to many anharmonic noninteracting ‘‘bath’’ degrees of freedom. The starting point is an improved discretization of the path integral in terms of numerically constructed propagators [Chem. Phys. Lett. 193, 435 (1992)]. The resulting influence functional is comprised of one-dimensional correlation functions with step-structured time-dependent potentials and therefore is similar in structure to that employed in the spin-boson calculations of Coalson [J. Chem. Phys. 86, 995 (1987)]. In the present case, though, the influence functional is nonlinear and is computed using numerical iterative wave function propagation methods. Numerical tests on a system coupled to ten anharmonic oscillators demonstrate the efficiency of the proposed scheme, which requires numerical effort that scales only linearly with the number of anharmonic bath degrees of freedom.