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Interaction picture density matrix quantum Monte Carlo.
- 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