TITLE

Treatment of broadening in Monte Carlo calculations of quantum transport

AUTHOR(S)
Lin, J.; Chiu, L. C.
PUB. DATE
December 1985
SOURCE
Applied Physics Letters;12/15/1985, Vol. 47 Issue 12, p1304
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
By employing a simple two-level system, it is shown that modification of the traditional Monte Carlo technique is necessary for solving the transport equation when quantum mechanical broadening is included. In Monte Carlo calculations, inclusion of broadening may lead to unphysical and catastrophic energy runaway if the quantum mechanical correlation energy is not properly accounted for.
ACCESSION #
9818696

 

Related Articles

  • Statistical sampling of semiclassical distributions: Calculating quantum mechanical effects using Metropolis Monte Carlo. Sun, Sean X.; Miller, William H. // Journal of Chemical Physics;9/22/2002, Vol. 117 Issue 12, p5522 

    A statistical sampling method is proposed for computing oscillatory integrals associated with the semiclassical initial value representation. The semiclassical expression is rewritten as an integral over a phase distribution P(s). The phase distribution is obtained from Metropolis sampling of...

  • Quantum Monte Carlo investigation of the 2D Heisenberg model with S=1/2. Aplesnin, S. S. // Physics of the Solid State;Jan99, Vol. 41 Issue 1, p103 

    The two-dimensional (2D) Heisenberg model with anisotropic exchange (? = 1 - J[sub x]/J[sub z]) and S = 1/2 is investigated by the quantum Monte Carlo method. The energy, susceptibility, specific heat, spin-spin correlation functions, and correlation radius are calculated. The sublattice...

  • Exact quantum Monte Carlo process for the statistics of discrete systems. Prokof�ev, N. V.; Svistunov, B. V.; Tupitsyn, I. S. // JETP Letters;12/25/96, Vol. 64 Issue 12, p911 

    We propose an exact Monte Carlo approach for the statistics of discrete quantum systems that does not employ the standard partition of the imaginary time into a mesh and does not contain small parameters. The method operates with discrete objects � kinks, describing virtual transitions at...

  • Algorithm for computing excited states in quantum theory. Luo, X. Q.; Jirari, H.; Kro¨ger, H.; Moriarty, K. // AIP Conference Proceedings;2001, Vol. 583 Issue 1, p217 

    Monte Carlo techniques have been widely employed in statistical physics as well as in quantum theory in the Lagrangian formulation. However, in the conventional approach, it is extremely difficult to compute the excited states. Here we present a different algorithm: the Monte Carlo Hamiltonian...

  • Higher accuracy quantum Monte Carlo calculations of the barrier for the H+H[sub 2] reaction. Riley, Kevin E.; Anderson, James B. // Journal of Chemical Physics;2/15/2003, Vol. 118 Issue 7, p3437 

    We have repeated previous calculations on the potential energy surface for the reaction H+H[sub 2]→H[sub 2]+H using Green function diffusion Monte Carlo methods. The barrier height obtained in the new calculations is 9.608±0.001 kcal/mol. Calculations were also made near the...

  • Dynamic path integral methods: A maximum entropy approach based on the combined use of real and.... Dongsup Kim; Doll, J.D. // Journal of Chemical Physics;3/8/1998, Vol. 108 Issue 10, p3871 

    Examines the integral method which utilizes time quantum Monte Carlo data for finite temperature quantum dynamics. Basis of the integral method from the maximum entropy method; Application of the method for spectral density calculation; Relevance of the short-time real time data on spectral...

  • Surface-hopping dynamics of a spin-boson system. Mac Kernan, Donal; Ciccotti, Giovanni; Kapral, Raymond // Journal of Chemical Physics;2/8/2002, Vol. 116 Issue 6, p2346 

    The spin-boson model is solved within the framework of quantum-classical dynamics using our recently-developed surface-hopping scheme. The quantum-classical equation of motion is expressed in an adiabatic basis and its solution is constructed from an ensemble of trajectories which undergo...

  • Monte Carlo simulation of the hard-sphere fluid with quantum correction and estimate of its free energy. Yoon, Byoung-Jip; Scheraga, Harold A. // Journal of Chemical Physics;3/15/1988, Vol. 88 Issue 6, p3923 

    A simple Monte Carlo (MC) method is introduced to treat the quantum-mechanical hard-sphere fluid. It uses the relative two-body Slater sum (instead of the classical Boltzmann factor) as a quantum-mechanical probability in the relative two-body configurational space. The MC calculations have been...

  • Toward a Monte Carlo theory of quantum dynamics. Doll, J. D.; Coalson, R. D.; Freeman, D. L. // Journal of Chemical Physics;8/1/1987, Vol. 87 Issue 3, p1641 

    We consider in the present paper an extension of numerical path integral methods for use in computing finite temperature time correlation functions. We demonstrate that coordinate rotation techniques extend appreciably the time domain over which Monte Carlo methods are of use in the construction...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics