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

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
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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 Padé fit to a series of short-range screened Hartree-Fock calculations. These two techniques agreed to significant 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.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Rice Univ., Houston, TX (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0001474
OSTI ID:
1564710
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 80, Issue 17; ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

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Related Subjects

Materials Science
Physics