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

• Main Authors: Paier, Joachim, Diaconu, Cristian V, Scuseria, Gustavo E, Guidon, Manuel, VandeVondele, Joost, Hutter, Jürg
• Format: Journal Article
• Language: English
• Published: 16-09-2009
• Subjects: Physics - Materials Science
• DOI: 10.48550/arxiv.0908.1340

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.