Highly Accurate Local Pseudopotentials of Li, Na, and Mg for Orbital Free Density Functional Theory

摘要

We present a method to make highly accurate pseudopotentials for use withorbital-free density functional theory (OF-DFT) with given exchange-correlationand kinetic energy functionals, which avoids the compounding of errors ofKohn-Sham DFT and OF-DFT. The pseudopotentials are fitted to reference(experimental or highly accurate quantum chemistry) values of interactionenergies, geometries, and mechanical properties, using a genetic algorithm.This can enable routine large-scale ab initio simulations of many practicallyrelevant materials. Pseudopotentials for Li, Na, and Mg resulting in accurategeometries and energies of different phases as well as of vacancy formation andbulk moduli are presented as examples.