Home > Research > Publications & Outputs > Bulk and surface energetics of crystalline lith...

Associated organisational unit

Electronic data

  • E165431

    Rights statement: © 2010 The American Physical Society

    Final published version, 182 KB, PDF document

Links

Text available via DOI:

View graph of relations

Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Published

Standard

Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry. / Binnie, S. J.; Nolan, S. J.; Drummond, Neil et al.
In: Physical review B, Vol. 82, No. 16, 165431, 10.10.2010.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Binnie, SJ, Nolan, SJ, Drummond, N, Alfe, D, Allan, NL, Manby, FR & Gillan, MJ 2010, 'Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry', Physical review B, vol. 82, no. 16, 165431. https://doi.org/10.1103/PhysRevB.82.165431

APA

Binnie, S. J., Nolan, S. J., Drummond, N., Alfe, D., Allan, N. L., Manby, F. R., & Gillan, M. J. (2010). Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry. Physical review B, 82(16), Article 165431. https://doi.org/10.1103/PhysRevB.82.165431

Vancouver

Binnie SJ, Nolan SJ, Drummond N, Alfe D, Allan NL, Manby FR et al. Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry. Physical review B. 2010 Oct 10;82(16):165431. doi: 10.1103/PhysRevB.82.165431

Author

Bibtex

@article{fd61ce8039b24bc39be65678bce5fc60,
title = "Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry",
abstract = "We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wave-function-based molecular quantum chemistry. To demonstrate the high accuracy of the QMC techniques, we present a detailed study of the energetics of the bulk LiH crystal, using both pseudopotential and all-electron approaches. We show that the equilibrium lattice parameter agrees with experiment to within 0.03%, which is around the experimental uncertainty, and the cohesive energy agrees to within around 10 meV/f.u. QMC in periodic slab geometry is used to compute the formation energy of the LiH (001) surface, and we show that the value can be accurately converged with respect to slab thickness and other technical parameters. The quantum chemistry calculations build on the recently developed hierarchical scheme for computing the correlation energy of a crystal to high precision. We show that the hierarchical scheme allows the accurate calculation of the surface formation energy, and we present results that are well converged with respect to basis set and with respect to the level of correlation treatment. The QMC and hierarchical results for the surface formation energy agree to within about 1%.",
author = "Binnie, {S. J.} and Nolan, {S. J.} and Neil Drummond and D Alfe and Allan, {N. L.} and Manby, {F. R.} and Gillan, {M. J.}",
note = "{\textcopyright} 2010 The American Physical Society",
year = "2010",
month = oct,
day = "10",
doi = "10.1103/PhysRevB.82.165431",
language = "English",
volume = "82",
journal = "Physical review B",
issn = "1550-235X",
publisher = "AMER PHYSICAL SOC",
number = "16",

}

RIS

TY - JOUR

T1 - Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

AU - Binnie, S. J.

AU - Nolan, S. J.

AU - Drummond, Neil

AU - Alfe, D

AU - Allan, N. L.

AU - Manby, F. R.

AU - Gillan, M. J.

N1 - © 2010 The American Physical Society

PY - 2010/10/10

Y1 - 2010/10/10

N2 - We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wave-function-based molecular quantum chemistry. To demonstrate the high accuracy of the QMC techniques, we present a detailed study of the energetics of the bulk LiH crystal, using both pseudopotential and all-electron approaches. We show that the equilibrium lattice parameter agrees with experiment to within 0.03%, which is around the experimental uncertainty, and the cohesive energy agrees to within around 10 meV/f.u. QMC in periodic slab geometry is used to compute the formation energy of the LiH (001) surface, and we show that the value can be accurately converged with respect to slab thickness and other technical parameters. The quantum chemistry calculations build on the recently developed hierarchical scheme for computing the correlation energy of a crystal to high precision. We show that the hierarchical scheme allows the accurate calculation of the surface formation energy, and we present results that are well converged with respect to basis set and with respect to the level of correlation treatment. The QMC and hierarchical results for the surface formation energy agree to within about 1%.

AB - We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wave-function-based molecular quantum chemistry. To demonstrate the high accuracy of the QMC techniques, we present a detailed study of the energetics of the bulk LiH crystal, using both pseudopotential and all-electron approaches. We show that the equilibrium lattice parameter agrees with experiment to within 0.03%, which is around the experimental uncertainty, and the cohesive energy agrees to within around 10 meV/f.u. QMC in periodic slab geometry is used to compute the formation energy of the LiH (001) surface, and we show that the value can be accurately converged with respect to slab thickness and other technical parameters. The quantum chemistry calculations build on the recently developed hierarchical scheme for computing the correlation energy of a crystal to high precision. We show that the hierarchical scheme allows the accurate calculation of the surface formation energy, and we present results that are well converged with respect to basis set and with respect to the level of correlation treatment. The QMC and hierarchical results for the surface formation energy agree to within about 1%.

U2 - 10.1103/PhysRevB.82.165431

DO - 10.1103/PhysRevB.82.165431

M3 - Journal article

VL - 82

JO - Physical review B

JF - Physical review B

SN - 1550-235X

IS - 16

M1 - 165431

ER -