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

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 τ2, where τ is the step size in the imaginary time. Here we presen...

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Published in:Computer physics communications 2016-07, Vol.204 (C), p.88-96
Main Author: Militzer, B.
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Language:English
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Many-body simulations
Path integral Monte Carlo
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description 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 τ2, where τ 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.
doi_str_mv 10.1016/j.cpc.2016.03.011
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subjects Many-body simulations
Path integral Monte Carlo
title Computation of the high temperature Coulomb density matrix in periodic boundary conditions
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