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Continuum variational and diffusion quantum Monte Carlo calculations

Open access
Needs, R J, Towler, M D, Drummond, N D, López Ríos, P·2010·Journal of Physics: Condensed Matter

Abstract

This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces.

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Crossref · 10.1088/0953-8984/22/2/023201

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Metadata

Authors
Needs, R. J., Towler, M. D., Drummond, N. D., & López Ríos, P.
Venue
Journal of Physics: Condensed Matter
Published
2009-12-10
Volume
22
Issue
2
Pages
023201
ISSN
  • 0953-8984 (ISSN-L)
  • 1361-648X
OpenAlex
W2061691831
Cited by
403
References
2
FWCI
11.71
Type
journal article
Language
en
Open access
bronze

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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