Scheme for adding electron–nucleus cusps to Gaussian orbitals

Physics

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https://doi.org/10.1063/1.1940588
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Scheme for adding electron–nucleus cusps to Gaussian orbitals. / Ma, A.; Towler, M. D.; Drummond, Neil et al.
In: Journal of Chemical Physics, Vol. 122, No. 22, 224322, 2005.

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

Harvard

Ma, A, Towler, MD, Drummond, N & Needs, RJ 2005, 'Scheme for adding electron–nucleus cusps to Gaussian orbitals', Journal of Chemical Physics, vol. 122, no. 22, 224322. https://doi.org/10.1063/1.1940588

APA

Ma, A., Towler, M. D., Drummond, N., & Needs, R. J. (2005). Scheme for adding electron–nucleus cusps to Gaussian orbitals. Journal of Chemical Physics, 122(22), Article 224322. https://doi.org/10.1063/1.1940588

Vancouver

Ma A, Towler MD, Drummond N, Needs RJ. Scheme for adding electron–nucleus cusps to Gaussian orbitals. Journal of Chemical Physics. 2005;122(22):224322. doi: 10.1063/1.1940588

Author

Ma, A. ; Towler, M. D. ; Drummond, Neil et al. / Scheme for adding electron–nucleus cusps to Gaussian orbitals. In: Journal of Chemical Physics. 2005 ; Vol. 122, No. 22.

Bibtex

@article{003308166d5644e58f669f3f124ee35f,

title = "Scheme for adding electron–nucleus cusps to Gaussian orbitals",

abstract = "A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods for the Ne atom, the H2 molecule, and 55 molecules from a standard benchmark set. It greatly reduces the variance of the local energy in all cases and slightly improves the variational energy. This scheme yields a general improvement in the efficiency of all-electron VMC and DMC calculations using Gaussian basis sets.",

author = "A. Ma and Towler, {M. D.} and Neil Drummond and Needs, {R. J.}",

year = "2005",

doi = "10.1063/1.1940588",

language = "English",

volume = "122",

journal = "Journal of Chemical Physics",

issn = "1089-7690",

publisher = "AMER INST PHYSICS",

number = "22",

}

RIS

TY - JOUR

T1 - Scheme for adding electron–nucleus cusps to Gaussian orbitals

AU - Ma, A.

AU - Towler, M. D.

AU - Drummond, Neil

AU - Needs, R. J.

PY - 2005

Y1 - 2005

N2 - A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods for the Ne atom, the H2 molecule, and 55 molecules from a standard benchmark set. It greatly reduces the variance of the local energy in all cases and slightly improves the variational energy. This scheme yields a general improvement in the efficiency of all-electron VMC and DMC calculations using Gaussian basis sets.

AB - A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods for the Ne atom, the H2 molecule, and 55 molecules from a standard benchmark set. It greatly reduces the variance of the local energy in all cases and slightly improves the variational energy. This scheme yields a general improvement in the efficiency of all-electron VMC and DMC calculations using Gaussian basis sets.

U2 - 10.1063/1.1940588

DO - 10.1063/1.1940588

M3 - Journal article

VL - 122

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 1089-7690

IS - 22

M1 - 224322

ER -

Research

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