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Continuum variational and diffusion quantum Monte Carlo calculations

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Continuum variational and diffusion quantum Monte Carlo calculations. / Needs, R. J.; Towler, M. D.; Drummond, Neil et al.
In: Journal of Physics: Condensed Matter, Vol. 22, No. 2, 023201, 10.12.2009.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Needs, RJ, Towler, MD, Drummond, N & Lopez Rios, P 2009, 'Continuum variational and diffusion quantum Monte Carlo calculations', Journal of Physics: Condensed Matter, vol. 22, no. 2, 023201. https://doi.org/10.1088/0953-8984/22/2/023201

APA

Needs, R. J., Towler, M. D., Drummond, N., & Lopez Rios, P. (2009). Continuum variational and diffusion quantum Monte Carlo calculations. Journal of Physics: Condensed Matter, 22(2), Article 023201. https://doi.org/10.1088/0953-8984/22/2/023201

Vancouver

Needs RJ, Towler MD, Drummond N, Lopez Rios P. Continuum variational and diffusion quantum Monte Carlo calculations. Journal of Physics: Condensed Matter. 2009 Dec 10;22(2):023201. doi: 10.1088/0953-8984/22/2/023201

Author

Needs, R. J. ; Towler, M. D. ; Drummond, Neil et al. / Continuum variational and diffusion quantum Monte Carlo calculations. In: Journal of Physics: Condensed Matter. 2009 ; Vol. 22, No. 2.

Bibtex

@article{bade2d02c7b74afbb388723be82e65a6,
title = "Continuum variational and diffusion quantum Monte Carlo calculations",
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.",
author = "Needs, {R. J.} and Towler, {M. D.} and Neil Drummond and {Lopez Rios}, P.",
year = "2009",
month = dec,
day = "10",
doi = "10.1088/0953-8984/22/2/023201",
language = "English",
volume = "22",
journal = "Journal of Physics: Condensed Matter",
issn = "1361-648X",
publisher = "IOP Publishing Ltd",
number = "2",

}

RIS

TY - JOUR

T1 - Continuum variational and diffusion quantum Monte Carlo calculations

AU - Needs, R. J.

AU - Towler, M. D.

AU - Drummond, Neil

AU - Lopez Rios, P.

PY - 2009/12/10

Y1 - 2009/12/10

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=72249083940&partnerID=8YFLogxK

U2 - 10.1088/0953-8984/22/2/023201

DO - 10.1088/0953-8984/22/2/023201

M3 - Journal article

AN - SCOPUS:72249083940

VL - 22

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 1361-648X

IS - 2

M1 - 023201

ER -