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

Abstract

A general method for numerical computation of the thermal density matrix of a single-particle confined quantum system is presented. The Schrödinger equation in imaginary time τ is solved numerically by the finite difference time domain (FDTD) method using a set of initial wavefunctions at τ = 0. By choosing this initial set appropriately, the set of wavefunctions 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.