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International Journal of Modern Physics B

QUASICLASSICAL FOURIER PATH INTEGRAL QUANTUM CORRECTION TERMS TO THE KINETIC ENERGY OF INTERACTING QUANTUM MANY-BODY SYSTEMS

Klaus A. Gernoth

Published Aug 20, 2009• 4 citations
Publisher

Abstract

A quasiclassical expression for the kinetic energy of interacting quantum many-body systems is derived from the full quantum expression for the kinetic energy as derived by means of the Fourier path integral representation of the canonical many-body density matrix of such systems. This quasiclassical form of the kinetic energy may be cast in the shape of thermodynamic expectation values w.r.t. to the classical Boltzmann distribution of the many-body system, which involves only the many-body interaction in contrast to the full Fourier path integral quantum distribution, which carries contributions also from the many-body kinetic energy operator. The quasiclassical quantum correction terms to the classical Boltzmann equipartition value are valid when the product of temperature and particle mass is large and then lead to significant technical simplifications and increase of speed of Monte Carlo computations of the quantum kinetic energy. The formal findings are tested numerically in quantum Fourier path integral versus classical Monte Carlo simulations.

DOI
10.1142/s0217979209063201

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Abstract Quantum effects can affect the shape of the particle kinetic energy distribution function, as the interaction of a particle with its surroundings restricts the volume of configuration space, which, due to the uncertainty relation, results in an increase in the volume of the momentum space, i.e., in a rise in the fraction of particles with higher momenta. Allowing for quantum effects at calculations of the equilibrium rate constants of inelastic processes is important in consideration of such phenomena as the transition of combustion into detonation, flame propagation, vibrational relaxation, and even thermonuclear fusion at high pressure and low temperatures. Quantum effects are also important in treatment of transport properties of the strongly interacting systems of many particles. In this work the new path integral representation of the quantum Wigner function in the phase space has been developed for canonical ensemble. Explicit analytical expression of the Wigner function has been obtained in harmonic approximation. New quantum Monte‐Carlo method for ab initio calculations of the average values of quantum operators, Wigner function, momentum and position distributions and wave functions of the ground state has been developed and tested. Obtained results are in a very good agreement with available analytical results and results of usual path‐integral Monte‐Carlo method. The developed approach allows simulation of thermodynamic and kinetic properties of quantum systems and calculation average values of quantum operators, when the usual path integral Monte Carlo methods in configurational space failed. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The new numerical version of the Wigner approach to quantum mechanics for treatment thermodynamic properties of the strongly interacting systems of particles has been developed for extreme conditions, when there are no small physical parameters and analytical approximations used in different kind of perturbation theories can not be applied. The new path integral representation of the quantum Wigner function in the phase space has been developed for canonical ensemble. Explicit analytical expression of the Wigner function has been obtained in linear and harmonic approximations. The new quantum Monte-Carlo method for calculations of average values of arbitrary quantum operators has been proposed. Preliminary calculations of the momentum distribution function of the Coulomb systems of particles have been carried out. Comparison with classical Maxwell-Boltzmann distribution shows the significant influence of quantum effects on the high energy asymptotics ("tails') of the calculated momentum distribution functions, which resulted in appearance of sharp oscillations.
The Wigner formulation of quantum mechanics is used to derive a path-integral representation of the quantum density of states (DOS) of strongly correlated fermions in the canonical ensemble. A path-integral Monte Carlo approach for the simulation of DOS and other thermodynamic functions is suggested. The derived Wigner function in the phase space resembles the Maxwell-Boltzmann distribution but allows for quantum effects. We consider a three-dimensional quantum system of strongly correlated soft-sphere fermions at different densities and temperatures. The calculated properties include the DOS, momentum distribution functions, spin-resolved radial distribution functions, potentials of mean force, and related energy levels obtained from the Bohr-Sommerfeld condition. We observe sharp peaks on DOS and momentum distribution curves, which are explained by the appearance of fermionic bound states.
Quantum interference and exchange statistical effects can affect the momentum distribution functions making them non-Maxwellian.Such effects may be important in studies of kinetic properties of matter at low temperatures and under extreme conditions.In this work we have generalized the path integral representation for Wigner function to strongly coupled three-dimensional quantum system of particles with Boltzmann and Fermi statistics.In suggested approach the explicit expression for Wigner function was obtained in harmonic approximation and Monte Carlo method allowing numerical calculation of Wigner function, distribution functions and average quantum values has been developed.As alternative more accurate single-momentum approach and related Monte Carlo method have been developed to calculation of the distribution functions of degenerate system of interacting fermions.It allows partially overcoming the well-known sign problem for degenerate Fermi systems.
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