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Quantum Monte Carlo study of the Ne atom and the Ne+ ion

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Quantum Monte Carlo study of the Ne atom and the Ne+ ion. / Drummond, Neil; Lopez Rios, P.; Ma, A. et al.
In: Journal of Chemical Physics, Vol. 124, No. 22, 224104, 2006.

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

Harvard

Drummond, N, Lopez Rios, P, Ma, A, Trail, JR, Spink, GG, Towler, MD & Needs, RJ 2006, 'Quantum Monte Carlo study of the Ne atom and the Ne+ ion', Journal of Chemical Physics, vol. 124, no. 22, 224104. https://doi.org/10.1063/1.2204600

APA

Drummond, N., Lopez Rios, P., Ma, A., Trail, J. R., Spink, G. G., Towler, M. D., & Needs, R. J. (2006). Quantum Monte Carlo study of the Ne atom and the Ne+ ion. Journal of Chemical Physics, 124(22), Article 224104. https://doi.org/10.1063/1.2204600

Vancouver

Drummond N, Lopez Rios P, Ma A, Trail JR, Spink GG, Towler MD et al. Quantum Monte Carlo study of the Ne atom and the Ne+ ion. Journal of Chemical Physics. 2006;124(22):224104. doi: 10.1063/1.2204600

Author

Drummond, Neil ; Lopez Rios, P. ; Ma, A. et al. / Quantum Monte Carlo study of the Ne atom and the Ne+ ion. In: Journal of Chemical Physics. 2006 ; Vol. 124, No. 22.

Bibtex

@article{2eab450b21f84ebc974c2620083f9b4b,
title = "Quantum Monte Carlo study of the Ne atom and the Ne+ ion",
abstract = "We report all-electron and pseudopotential calculations of the ground-state energies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of Slater-Jastrow trial wave function: (i) using Hartree-Fock orbitals, (ii) using orbitals optimized within a Monte Carlo procedure in the presence of a Jastrow factor, and (iii) including backflow correlations in the wave function. Small reductions in the total energy are obtained by optimizing the orbitals, while more significant reductions are obtained by incorporating backflow correlations. We study the finite-time-step and fixed-node biases in the DMC energy and show that there is a strong tendency for these errors to cancel when the first ionization potential (IP) is calculated. DMC gives highly accurate values for the IP of Ne at all the levels of trial wave function that we have considered.",
author = "Neil Drummond and {Lopez Rios}, P. and A. Ma and Trail, {J. R.} and Spink, {G. G.} and Towler, {M. D.} and Needs, {R. J.}",
year = "2006",
doi = "10.1063/1.2204600",
language = "English",
volume = "124",
journal = "Journal of Chemical Physics",
issn = "1089-7690",
publisher = "AMER INST PHYSICS",
number = "22",

}

RIS

TY - JOUR

T1 - Quantum Monte Carlo study of the Ne atom and the Ne+ ion

AU - Drummond, Neil

AU - Lopez Rios, P.

AU - Ma, A.

AU - Trail, J. R.

AU - Spink, G. G.

AU - Towler, M. D.

AU - Needs, R. J.

PY - 2006

Y1 - 2006

N2 - We report all-electron and pseudopotential calculations of the ground-state energies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of Slater-Jastrow trial wave function: (i) using Hartree-Fock orbitals, (ii) using orbitals optimized within a Monte Carlo procedure in the presence of a Jastrow factor, and (iii) including backflow correlations in the wave function. Small reductions in the total energy are obtained by optimizing the orbitals, while more significant reductions are obtained by incorporating backflow correlations. We study the finite-time-step and fixed-node biases in the DMC energy and show that there is a strong tendency for these errors to cancel when the first ionization potential (IP) is calculated. DMC gives highly accurate values for the IP of Ne at all the levels of trial wave function that we have considered.

AB - We report all-electron and pseudopotential calculations of the ground-state energies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of Slater-Jastrow trial wave function: (i) using Hartree-Fock orbitals, (ii) using orbitals optimized within a Monte Carlo procedure in the presence of a Jastrow factor, and (iii) including backflow correlations in the wave function. Small reductions in the total energy are obtained by optimizing the orbitals, while more significant reductions are obtained by incorporating backflow correlations. We study the finite-time-step and fixed-node biases in the DMC energy and show that there is a strong tendency for these errors to cancel when the first ionization potential (IP) is calculated. DMC gives highly accurate values for the IP of Ne at all the levels of trial wave function that we have considered.

U2 - 10.1063/1.2204600

DO - 10.1063/1.2204600

M3 - Journal article

VL - 124

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 1089-7690

IS - 22

M1 - 224104

ER -