Computation of the high temperature Coulomb density matrix in periodic boundary conditions

被引：27

作者：

Militzer, B. ^{[1
,2
]}

机构：

[1] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2016年 / 204卷

关键词：

Path integral Monte Carlo; Many-body simulations; PATH-INTEGRALS; HYDROGEN; HELIUM; SIMULATIONS; PLASMA;

D O I：

10.1016/j.cpc.2016.03.011

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The high temperature many-body density matrix is fundamental to path integral computation. The pair approximation, where the interaction part is written as a product of pair density matrices, is commonly used and is accurate to order tau(2), where tau is the step size in the imaginary time. Here we present a method for systems with Coulomb interactions in periodic boundary conditions that consistently treats the all interactions with the same level of accuracy. It is shown that this leads to a more accurate high temperature solution of the Bloch equation. The method is applied to many-body simulation and tests for the isolated hydrogen atom and molecule are presented. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：88 / 96

页数：9

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