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Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon

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Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon. / Drummond, Neil; Needs, R. J.
In: Physical review B, Vol. 73, No. 2, 024107, 19.01.2006.

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

Harvard

Drummond, N & Needs, RJ 2006, 'Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon', Physical review B, vol. 73, no. 2, 024107. https://doi.org/10.1103/PhysRevB.73.024107

APA

Drummond, N., & Needs, R. J. (2006). Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon. Physical review B, 73(2), Article 024107. https://doi.org/10.1103/PhysRevB.73.024107

Vancouver

Drummond N, Needs RJ. Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon. Physical review B. 2006 Jan 19;73(2):024107. doi: 10.1103/PhysRevB.73.024107

Author

Drummond, Neil ; Needs, R. J. / Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon. In: Physical review B. 2006 ; Vol. 73, No. 2.

Bibtex

@article{35e7d75ca67c473eac4950fbdbbb2675,
title = "Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon",
abstract = "We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the choice of exchange-correlation functional, whereas the QMC EOS is extremely close to both the experimental EOS and the EOS obtained using the best semiempirical pair potential in the literature. This suggests that QMC is able to give an accurate treatment of van der Waals forces in real materials, unlike DFT. We calculate the QMC EOS up to very high densities, beyond the range of values for which experimental data are currently available. At high densities the QMC EOS is more accurate than the pair-potential EOS. We generate a different pair potential for neon by a direct evaluation of the QMC energy as a function of the separation of an isolated pair of neon atoms. The resulting pair potential reproduces the EOS more accurately than the equivalent potential generated using the coupled-cluster CCSD(T) method.",
author = "Neil Drummond and Needs, {R. J.}",
note = "{\textcopyright} 2006 The American Physical Society",
year = "2006",
month = jan,
day = "19",
doi = "10.1103/PhysRevB.73.024107",
language = "English",
volume = "73",
journal = "Physical review B",
issn = "1550-235X",
publisher = "AMER PHYSICAL SOC",
number = "2",

}

RIS

TY - JOUR

T1 - Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon

AU - Drummond, Neil

AU - Needs, R. J.

N1 - © 2006 The American Physical Society

PY - 2006/1/19

Y1 - 2006/1/19

N2 - We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the choice of exchange-correlation functional, whereas the QMC EOS is extremely close to both the experimental EOS and the EOS obtained using the best semiempirical pair potential in the literature. This suggests that QMC is able to give an accurate treatment of van der Waals forces in real materials, unlike DFT. We calculate the QMC EOS up to very high densities, beyond the range of values for which experimental data are currently available. At high densities the QMC EOS is more accurate than the pair-potential EOS. We generate a different pair potential for neon by a direct evaluation of the QMC energy as a function of the separation of an isolated pair of neon atoms. The resulting pair potential reproduces the EOS more accurately than the equivalent potential generated using the coupled-cluster CCSD(T) method.

AB - We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the choice of exchange-correlation functional, whereas the QMC EOS is extremely close to both the experimental EOS and the EOS obtained using the best semiempirical pair potential in the literature. This suggests that QMC is able to give an accurate treatment of van der Waals forces in real materials, unlike DFT. We calculate the QMC EOS up to very high densities, beyond the range of values for which experimental data are currently available. At high densities the QMC EOS is more accurate than the pair-potential EOS. We generate a different pair potential for neon by a direct evaluation of the QMC energy as a function of the separation of an isolated pair of neon atoms. The resulting pair potential reproduces the EOS more accurately than the equivalent potential generated using the coupled-cluster CCSD(T) method.

U2 - 10.1103/PhysRevB.73.024107

DO - 10.1103/PhysRevB.73.024107

M3 - Journal article

VL - 73

JO - Physical review B

JF - Physical review B

SN - 1550-235X

IS - 2

M1 - 024107

ER -