Interaction picture density matrix quantum Monte Carlo
File(s)JCP_143_044116_2015.pdf (982.44 KB)
Published version
Author(s)
Type
Journal Article
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 substan-
tial 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.
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 substan-
tial 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.
Date Issued
2015-07-28
Date Acceptance
2015-07-15
Citation
Journal of Chemical Physics, 2015, 143 (4)
ISSN
1089-7690
Publisher
American Institute of Physics (AIP)
Journal / Book Title
Journal of Chemical Physics
Volume
143
Issue
4
Copyright Statement
© 2015 AIP Publishing LLC
Sponsor
CSCS Swiss National Supercomputing Centre
Imperial College London
EPSRC
Engineering & Physical Science Research Council (EPSRC)
Engineering and Physical Sciences Research Council
Grant Number
Shepherd_2015_I
EPSRC RAP Call November 2014
EP/K038141/1
EP/G036888/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
ELECTRON-GAS
SYSTEMS
MATTER
cond-mat.str-el
cond-mat.str-el
physics.chem-ph
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status
Published
Article Number
ARTN 044116
Date Publish Online
2015-07-29