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Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets


Paier, J; Diaconu, C V; Scuseria, G E; Guidon, M; VandeVondele, J; Hutter, J (2009). Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets. Physical Review B, 80(17):174114.

Abstract

Calculating highly accurate thermochemical properties of condensed matter via wave-function-based approaches (such as, e.g., Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Hartree-Fock energies for solid LiH in a large Gaussian basis set and applying periodic boundary conditions. The total energies were obtained using two different approaches, namely, a supercell evaluation of Hartree-Fock exchange using a truncated Coulomb operator and an extrapolation toward the full-range Hartree-Fock limit of a PadĂŠit to a series of short-range screened Hartree-Fock calculations. These two techniques agreed to signficant precision. We also present the Hartree-Fock cohesive energy of LiH (converged to within sub-millielectron volt) at the experimental equilibrium volume as well as the Hartree-Fock equilibrium lattice constant and bulk modulus.

Calculating highly accurate thermochemical properties of condensed matter via wave-function-based approaches (such as, e.g., Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Hartree-Fock energies for solid LiH in a large Gaussian basis set and applying periodic boundary conditions. The total energies were obtained using two different approaches, namely, a supercell evaluation of Hartree-Fock exchange using a truncated Coulomb operator and an extrapolation toward the full-range Hartree-Fock limit of a PadĂŠit to a series of short-range screened Hartree-Fock calculations. These two techniques agreed to signficant precision. We also present the Hartree-Fock cohesive energy of LiH (converged to within sub-millielectron volt) at the experimental equilibrium volume as well as the Hartree-Fock equilibrium lattice constant and bulk modulus.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Date:20 November 2009
Deposited On:16 Dec 2009 11:05
Last Modified:05 Apr 2016 13:34
Publisher:American Physical Society
ISSN:1098-0121
Publisher DOI:10.1103/PhysRevB.80.174114
Permanent URL: http://doi.org/10.5167/uzh-24473

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