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    Rights statement: © 2005 The American Physical Society

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All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe

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

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All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe. / Ma, A.; Drummond, Neil; Towler, M. D. et al.
In: Physical Review E, Vol. 71, No. 6, 066704, 21.06.2005.

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

Harvard

Ma, A, Drummond, N, Towler, MD & Needs, RJ 2005, 'All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe', Physical Review E, vol. 71, no. 6, 066704. https://doi.org/10.1103/PhysRevE.71.066704

APA

Ma, A., Drummond, N., Towler, M. D., & Needs, R. J. (2005). All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe. Physical Review E, 71(6), Article 066704. https://doi.org/10.1103/PhysRevE.71.066704

Vancouver

Ma A, Drummond N, Towler MD, Needs RJ. All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe. Physical Review E. 2005 Jun 21;71(6):066704. doi: 10.1103/PhysRevE.71.066704

Author

Ma, A. ; Drummond, Neil ; Towler, M. D. et al. / All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe. In: Physical Review E. 2005 ; Vol. 71, No. 6.

Bibtex

@article{addf2cb856cd4e2297746fa2f897685e,
title = "All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe",
abstract = "We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. The quality of both the optimized Jastrow factors and the nodal surfaces of the wave functions declines with increasing atomic number Z, but the DMC calculations are tractable and well behaved in all cases. We discuss the scaling of the computational cost of DMC calculations with Z.",
author = "A. Ma and Neil Drummond and Towler, {M. D.} and Needs, {R. J.}",
note = "{\textcopyright} 2005 The American Physical Society",
year = "2005",
month = jun,
day = "21",
doi = "10.1103/PhysRevE.71.066704",
language = "English",
volume = "71",
journal = "Physical Review E",
issn = "1539-3755",
publisher = "American Physical Society",
number = "6",

}

RIS

TY - JOUR

T1 - All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe

AU - Ma, A.

AU - Drummond, Neil

AU - Towler, M. D.

AU - Needs, R. J.

N1 - © 2005 The American Physical Society

PY - 2005/6/21

Y1 - 2005/6/21

N2 - We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. The quality of both the optimized Jastrow factors and the nodal surfaces of the wave functions declines with increasing atomic number Z, but the DMC calculations are tractable and well behaved in all cases. We discuss the scaling of the computational cost of DMC calculations with Z.

AB - We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. The quality of both the optimized Jastrow factors and the nodal surfaces of the wave functions declines with increasing atomic number Z, but the DMC calculations are tractable and well behaved in all cases. We discuss the scaling of the computational cost of DMC calculations with Z.

U2 - 10.1103/PhysRevE.71.066704

DO - 10.1103/PhysRevE.71.066704

M3 - Journal article

VL - 71

JO - Physical Review E

JF - Physical Review E

SN - 1539-3755

IS - 6

M1 - 066704

ER -