Quantum Monte Carlo simulations of solids
File(s)
Published version
Author(s)
WMC, Foulkes
Mitas, L
Needs, RJ
Rajagopal, G
Type
Journal Article
Abstract
This article describes the variational and fixed-node diffusion quantum Monte Carlo methods and how they may be used to calculate the properties of many-electron systems. These stochastic wave-function-based approaches provide a very direct treatment of quantum many-body effects and serve as benchmarks against which other techniques may be compared. They complement the less demanding density-functional approach by providing more accurate results and a deeper understanding of the physics of electronic correlation in real materials. The algorithms are intrinsically parallel, and currently available high-performance computers allow applications to systems containing a thousand or more electrons. With these tools one can study complicated problems such as the properties of surfaces and defects, while including electron correlation effects with high precision. The authors provide a pedagogical overview of the techniques and describe a selection of applications to ground and excited states of solids and clusters.
Version
Published version
Date Issued
2001-01
Citation
REV MOD PHYS, 2001, 73 (1), pp.33-83
ISSN
0034-6861
Publisher
AMERICAN PHYSICAL SOC
Start Page
33
End Page
83
Journal / Book Title
REV MOD PHYS
Volume
73
Issue
1
Copyright Statement
©2001 The American Physical Society
Source Volume Number
73
Subjects
2-DIMENSIONAL ELECTRON-GAS
TRIAL WAVE-FUNCTIONS
NONLOCAL PSEUDOPOTENTIAL APPROACH
ACCELERATED METROPOLIS METHOD
CORE POLARIZATION POTENTIALS
PERIODIC BOUNDARY-CONDITIONS
LOCAL-DENSITY APPROXIMATION
PAIR CORRELATION-FUNCTIONS
GROUND-STATE PROPERTIES
AB-INITIO CALCULATIONS
Publication Status
Published