The finite difference time domain method for computing the single-particle density matrix

DOI10.1088/1751-8113/42/28/285002MaRDI QIDQ5192085zbMATH OpenOpenAlexFDO

Authors I. Wayan Sudiarta, D. J. Wallace Geldart

Publication date 4 August 2009

Published in Journal of Physics A: Mathematical and Theoretical (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0712.4317

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Constructive quantum field theory (81T08)

Abstract: A general method for numerical computation of the thermal density matrix of a single-particle quantum system is presented. The Schrodinger equation in imaginary time tau is solved numerically by the finite difference time domain (FDTD) method using a set of initial wave functions at tau=0 . By choosing this initial set appropriately, the set of wave functions generated by the FDTD method can be used to construct the thermal density matrix. The theoretical basis of the method, a numerical algorithm for its implementation, and illustrative examples in one, two and three dimensions are given in this paper. The numerical results show that the procedure is efficient and accurately determines the density matrix and thermodynamic properties of single-particle systems. Extensions of the method to more general cases are briefly indicated.

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