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arXiv:1904.06608 · The Journal of Chemical Physics

A complete quasiclassical map for the dynamics of interacting fermions

Amikam Levy, Wenjie Dou, Eran Rabani, David T. Limmer

Published Jun 19, 2019• 6 citations
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Abstract

We present a strategy for mapping the dynamics of a fermionic quantum system to a set of classical dynamical variables. The approach is based on imposing the correspondence relation between the commutator and the Poisson bracket, preserving Heisenberg's equation of motion for one-body operators. In order to accommodate the effect of two-body terms, we further impose quantization on the spin-dependent occupation numbers in the classical equations of motion, with a parameter that is determined self-consistently. Expectation values for observables are taken with respect to an initial quasiclassical distribution that respects the original quantization of the occupation numbers. The proposed classical map becomes complete under the evolution of quadratic Hamiltonians and is extended for all even order observables. We show that the map provides an accurate description of the dynamics for an interacting quantum impurity model in the coulomb blockade regime, at both low and high temperatures. The numerical results are aided by a novel importance sampling scheme that employs a reference system to reduce significantly the sampling effort required to converge the classical calculations.

DOI
10.1063/1.5099987

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We present a strategy for mapping the dynamics of a fermionic quantum system to a set of classical dynamical variables. The approach is based on imposing the correspondence relation between the commutator and the Poisson bracket, preserving Heisenberg's equation of motion for one-body operators. In order to accommodate the effect of two-body terms, we further impose quantization on the spin-dependent occupation numbers in the classical equations of motion, with a parameter that is determined self-consistently. Expectation values for observables are taken with respect to an initial quasiclassical distribution that respects the original quantization of the occupation numbers. The proposed classical map becomes complete under the evolution of quadratic Hamiltonians and is extended for all even order observables. We show that the map provides an accurate description of the dynamics for an interacting quantum impurity model in the coulomb blockade regime, at both low and high temperatures. The numerical results are aided by a novel importance sampling scheme that employs a reference system to reduce significantly the sampling effort required to converge the classical calculations.
We present a strategy for mapping the dynamics of a fermionic quantum system to a set of classical dynamical variables. The approach is based on imposing the correspondence relation between the commutator and the Poisson bracket, preserving Heisenberg's equation of motion for one-body operators. In order to accommodate the effect of two-body terms, we further impose quantization on the spin-dependent occupation numbers in the classical equations of motion, with a parameter that is determined self-consistently. Expectation values for observables are taken with respect to an initial quasiclassical distribution that respects the original quantization of the occupation numbers. The proposed classical map becomes complete under the evolution of quadratic Hamiltonians and is extended for all even order observables. We show that the map provides an accurate description of the dynamics for an interacting quantum impurity model in the coulomb blockade regime, at both low and high temperatures. The numerical results are aided by a novel importance sampling scheme that employs a reference system to reduce significantly the sampling effort required to converge the classical calculations.
We consider the application of the original Meyer-Miller (MM) Hamiltonian to mapping fermionic quantum dynamics to classical equations of motion. Non-interacting fermionic and bosonic systems share the same one-body density dynamics when evolving from the same initial many-body state. The MM classical mapping is exact for non-interacting bosons, and therefore, it yields the exact time-dependent one-body density for non-interacting fermions as well. Starting from this observation, the MM mapping is compared to different mappings specific for fermionic systems, namely, the spin mapping with and without including a Jordan-Wigner transformation and the Li-Miller mapping (LMM). For non-interacting systems, the inclusion of fermionic anti-symmetry through the Jordan-Wigner transform does not lead to any improvement in the performance of the mappings, and instead, it worsens the classical description. For an interacting impurity model and for models of excitonic energy transfer, the MM and LMM mappings perform similarly, and in some cases, the former outperforms the latter when compared to a full quantum description. The classical mappings are able to capture interference effects, both constructive and destructive, that originate from equivalent energy transfer pathways in the models.
Quantum Brownian motion plays a fundamental role in many areas of modern physics. In the path-integral formulation, environmental fluctuations can be characterized by auxiliary stochastic fields. Intriguingly, for fermionic environments the stochastic fields must be Grassmann valued so as to memorize the order of the random forces exerted on the system. Such nonclassical fields cannot be represented by conventional means. We propose a strategy to map the Grassmann-number fields to conventional c-number noises and a set of quantized pseudolevels. The resulting stochastic equation of motion (SEOM) enables direct stochastic simulation of the fermionic dissipative dynamics. The SEOM gives exact physical observables of noninteracting systems, and yields accurate approximate results for interacting systems. The practicality and accuracy of the proposed strategy and the SEOM are exemplified by numerical studies conducted on a single-impurity Anderson model.
We apply the recently proposed quasi-classical approach for a second quantized many-electron Hamiltonian in Cartesian coordinates [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)] to correlated nonequilibrium quantum transport. The approach provides accurate results for the resonant level model for a wide range of temperatures, bias, and gate voltages, correcting the flaws of our recently proposed mapping using action-angle variables. When electron-electron interactions are included, a Gaussian function scheme is required to map the two-electron integrals, leading to quantitative results for the Anderson impurity model. In particular, we show that the current mapping is capable of capturing quantitatively the Coulomb blockade effect and the temperature dependence of the current below and above the blockade.
In the first part of this series we have shown how the Schrodinger equation for a single particle and the corresponding non relativistic quantum observables can be obtained from a purely classical phonon model through the Newtonian equations of motion. In this work we focus instead on how the classical Hamiltonian formalism applied to the same phonon system allows to recover the feature of relativistic quantum mechanics for a single spinless particle. Using the classical nature of the phonon model, we naturally define continuous Poisson brackets between classical observables, which allows to recover the dynamics of such observables, i.e. the Ehrenfest relations associated to real-valued Klein-Gordon fields. The Poisson brackets also permits to obtain the generic form of constants of motions, thus generalizing the concept of inner products and momentum on Klein-Gordon fields. We then connect the formalism of real-valued classical functionals with that of hermitian operators and complex-valued wave functions. This is done through the introduction of a non-local complex-valued change of variables which allows to rewrite the real-valued Klein-Gordon equation in a form akin to the Schrodinger equation, and the classical observables as quantum expectation values. Then, we show how this change of variables allows to rewrite the classical Poisson brackets as commutators of hermitian operators. This points out the strict equivalence between the Heisenberg formalism and the formalism of classical Poisson bracket. Eventually, we illustrate how the Poisson brackets allows to recover the transformations of Poincare group in 1+1 dimension together with its algebra. The latter makes the link between the Lorentz invariant inner product of Mostafazadeh and the Casimir invariant associated to the mass of particle.
In this chapter we set up a classical Lagrangian and Hamiltonian dynamics for matrix models. The fundamental idea is to set up an analog of classical dynamics in which the phase space variables are non-commutative, and the basic tool that allows one to accomplish this is cyclic invariance under a trace. Since no assumptions about commutativity of the phase space variables (such as canonical commutators/anticommutators) are made at this stage, the dynamics that we set up is not the same as standard quantum mechanics. Quantum mechanical behavior will be seen to emerge only when, in Chapters 4 and 5, we study the statistical mechanics of the classical matrix dynamics formulated here. In Section 1.1, we introduce our basic notation for bosonic and fermionic matrices, and give the cyclic identities that will be used repeatedly throughout the book. In Section 1.2, we define the derivative of a trace quantity with respect to an operator, and give the basic properties of this definition. In Section 1.3, we use the operator derivative to formulate a Lagrangian and Hamiltonian dynamics for matrix models. In Section 1.4, we introduce a generalized Poisson bracket appropriate to trace dynamics, constructed from the operator derivative defined in Section 1.2, and give its properties and some applications. Finally, in Section 1.5 we discuss the relation between the trace dynamics time evolution equations, and the usual unitary Heisenberg picture equations of motion obtained when one assumes standard canonical commutators/anticommutators. Bosonic and fermionic matrices and the cyclic trace identities We shall assume finite-dimensional matrices, although ultimately an extension to the infinite-dimensional case may be needed. The matrix elements of these matrices will be constructed from ordinary complex numbers, and from complex anticommuting Grassmann numbers.