Adaptively compressed exchange in the linearized augmented plane wave formalism

Abstract

We present an implementation of the adaptively compressed exchange (ACE) operator in the linearized-augmented plane waves formalism. ACE is a low-rank representation of the Fock exchange that avoids any loss of precision for the total energy. Our study shows that this property remains in the all-electron case, as we apply this method in nonrelativistic total-energy calculations with a hybrid exchange-correlation functional PBE0. The obtained data for light atoms and molecules are within a few $\ensuremath{\mu}\mathrm{Ha}$ of the precise multiresolution-analysis calculations. Aside from ACE, another key ingredient to achieve such a high precision with Fock exchange was the use of high-energy local orbitals. Finally, we use this implementation to calculate PBE0 gaps in solids and compare the results to other all-electron results.