Interaction picture density matrix quantum Monte Carlo.
J Chem Phys
; 143(4): 044116, 2015 Jul 28.
Article
in En
| MEDLINE
| ID: mdl-26233116
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.
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Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Chem Phys
Year:
2015
Document type:
Article
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