Journal article
Interaction Picture Density Matrix Quantum Monte Carlo
The Journal of chemical physics, Vol.143(4), pp.044116-044116
06/09/2015
DOI: 10.1063/1.4927434
PMID: 26233116
Abstract
J. Chem. Phys. 143, 044116 (2015) 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
- Title: Subtitle
- Interaction Picture Density Matrix Quantum Monte Carlo
- Creators
- Fionn D MaloneN. S BluntJames J ShepherdD. K. K LeeJ. S SpencerW. M. C Foulkes
- Resource Type
- Journal article
- Publication Details
- The Journal of chemical physics, Vol.143(4), pp.044116-044116
- DOI
- 10.1063/1.4927434
- PMID
- 26233116
- NLM abbreviation
- J Chem Phys
- ISSN
- 1089-7690
- eISSN
- 1089-7690
- Grant note
- DOI: 10.13039/501100016989, name: ARCHER; name: Royal Commision for the Exhibition of 1851; DOI: 10.13039/501100021847, name: Swiss National Supercomputing Centre, award: s523; DOI: 10.13039/501100004402, name: Thomas Young Centre, award: TYC-101; DOI: 10.13039/501100000727, name: Trinity College Cambridge; DOI: 10.13039/501100000266, name: Engineering and Physical Sciences Research Council, award: EP/K038141/1; DOI: 10.13039/501100000761, name: Imperial College London
- Language
- English
- Date published
- 06/09/2015
- Academic Unit
- Chemistry
- Record Identifier
- 9983986095502771
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