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Interaction picture density matrix quantum Monte Carlo.

Authors :
Malone FD
Blunt NS
Shepherd JJ
Lee DK
Spencer JS
Foulkes WM
Source :
The Journal of chemical physics [J Chem Phys] 2015 Jul 28; Vol. 143 (4), pp. 044116.
Publication Year :
2015

Abstract

The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N-body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures. We demonstrate that moving to the interaction picture provides substantial benefits when applying DMQMC to interacting fermions. In this first study, we focus on a system of much recent interest: the uniform electron gas in the warm dense regime. The basis set incompleteness error at finite temperature is investigated and extrapolated via a simple Monte Carlo sampling procedure. Finally, we provide benchmark calculations for a four-electron system, comparing our results to previous work where possible.

Details

Language :
English
ISSN :
1089-7690
Volume :
143
Issue :
4
Database :
MEDLINE
Journal :
The Journal of chemical physics
Publication Type :
Academic Journal
Accession number :
26233116
Full Text :
https://doi.org/10.1063/1.4927434