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

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

2009-08-10

arxiv.org/abs/0908.1340v2

Physics

Condensed Matter

Materials Science

7.5 pages, 2 figures, submitted to Phys. Rev. B; v2: typos removed, References added

Scientific paper

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 Pad\'e 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-meV) at the experimental equilibrium volume as well as the Hartree-Fock equilibrium lattice constant and bulk modulus.

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