New publication by Roman Fanta

Benchmarking lattice energy of a model 1D molecular HF crystal (Springer)

Roman Fanta; Vladimír Kolesár; Ján Šimunek; Matúš Dubecký

Abstract

State-of-the-art benchmark lattice energies of 1D hydrogen fluoride model crystal are presented. Many-body expanded coupled-cluster CCSD(T) extrapolated to the complete basis set, and thermodynamic limit results in −7.5±0.1 kcal/mol per molecule. One-determinant fixed-node diffusion Monte Carlo (−7.5±0.1 kcal/mol) explicitly confirms its ability to produce competitive results in periodic setting.