Title
|
|
|
|
Monte Carlo implementation of density-functional theory
|
|
Author
|
|
|
|
|
|
Abstract
|
|
|
|
We propose a conceptually easy and relatively straigthforward numerical method for calculating the ground-state properties of many-particle systems based on the Hohenberg-Kohn theorems. In this density-functional Monte Carlo method a direct numerical minimization of the energy functional is performed by a Monte Carlo algorithm in which the density is simulated by a distribution of Bernoulli walkers. The total number of particles is conserved by construction, unlike for other implementations of density-functional theory. The feasibility of the method is illustrated by applying it to a nanoshell. |
|
|
Language
|
|
|
|
English
|
|
Source (journal)
|
|
|
|
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
|
|
Publication
|
|
|
|
Lancaster, Pa
:
2012
|
|
ISSN
|
|
|
|
1098-0121
[print]
1550-235X
[online]
|
|
DOI
|
|
|
|
10.1103/PHYSREVB.86.085115
|
|
Volume/pages
|
|
|
|
86
:8
(2012)
, 5 p.
|
|
Article Reference
|
|
|
|
085115
|
|
ISI
|
|
|
|
000307441900008
|
|
Medium
|
|
|
|
E-only publicatie
|
|
Full text (Publisher's DOI)
|
|
|
|
|
|
Full text (open access)
|
|
|
|
|
|