Density-matrix quantum Monte Carlo method
File(s)PhysRevB.89.245124.pdf (390.78 KB)
Published version
Author(s)
Blunt, NS
Rogers, TW
Spencer, JS
Foulkes, WMC
Type
Journal Article
Abstract
We present a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system at finite temperature. This allows arbitrary reduced density matrix elements and expectation values of complicated nonlocal observables to be evaluated easily. The method resembles full configuration interaction quantum Monte Carlo but works in the space of many-particle operators instead of the space of many-particle wave functions. One simulation provides the density matrix at all temperatures simultaneously, from
T
=
∞
to
T
=
0
, allowing the temperature dependence of expectation values to be studied. The direct sampling of the density matrix also allows the calculation of some previously inaccessible entanglement measures. We explain the theory underlying the method, describe the algorithm, and introduce an importance-sampling procedure to improve the stochastic efficiency. To demonstrate the potential of our approach, the energy and staggered magnetization of the isotropic antiferromagnetic Heisenberg model on small lattices, the concurrence of one-dimensional spin rings, and the Renyi
S
2
entanglement entropy of various sublattices of the
6
×
6
Heisenberg model are calculated. The nature of the sign problem in the method is also investigated.
T
=
∞
to
T
=
0
, allowing the temperature dependence of expectation values to be studied. The direct sampling of the density matrix also allows the calculation of some previously inaccessible entanglement measures. We explain the theory underlying the method, describe the algorithm, and introduce an importance-sampling procedure to improve the stochastic efficiency. To demonstrate the potential of our approach, the energy and staggered magnetization of the isotropic antiferromagnetic Heisenberg model on small lattices, the concurrence of one-dimensional spin rings, and the Renyi
S
2
entanglement entropy of various sublattices of the
6
×
6
Heisenberg model are calculated. The nature of the sign problem in the method is also investigated.
Date Issued
2014-06-18
Date Acceptance
2014-06-01
Citation
Physical Review B, 2014, 89 (24)
ISSN
2469-9950
Publisher
American Physical Society
Journal / Book Title
Physical Review B
Volume
89
Issue
24
Copyright Statement
©2014 American Physical Society
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering and Physical Sciences Research Council
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000338511300004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
EP/K038141/1
EP/G036888/1
Subjects
Science & Technology
Technology
Physical Sciences
Materials Science, Multidisciplinary
Physics, Applied
Physics, Condensed Matter
Materials Science
Physics
RANDOM-WALK
ELECTRON SYSTEMS
ENTANGLEMENT
MODEL
CHEMISTRY
PAIRS
Publication Status
Published
Article Number
245124