Computation of the High Temperature Coulomb Density Matrix in Periodic Boundary Conditions

Details Computation of the High Temperature Coulomb Density Matrix in Periodic Boundary Conditions Computation of the High Temperature Coulomb Density Matrix in Periodic Boundary Conditions

2009-04-27

arxiv.org/abs/0904.4282v1

Physics

Condensed Matter

Materials Science

16 pages, 8 figures, 4 tables, 33 references

Scientific paper

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 squared, 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 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.

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