FisMat2017 - Submission - View

Abstract's title: New developments in exact exchange calculations with plane waves
Submitting author: Ivan Carnimeo
Affiliation: Universita' di Udine
Affiliation Address: Universita' di Udine, Dipartimento di Scienze matematiche, informatiche e fisiche, via delle Scienze, 206, 33100 Udine
Country: Italy
Oral presentation/Poster (Author's request): Oral presentation
Other authors and affiliations: Paolo Giannozzi, Universita' di Udine (UniUD) Stefano Baroni, Scuola Internazionale Superiore di Studi Avanzati (SISSA)

A new method is proposed and validated for Hartree-Fock exchange calculations with plane waves. The method is based upon two recent advances, namely: the projection procedure known as the Adaptively Compressed Exchange (ACE) approach, and a method to localize the molecular orbitals based on the Selected Columns Density Matrix (SCDM) approach. The method has been integrated into the double-loop structure of the self-consistent cycle as implemented in the Quantum ESPRESSO distribution.

The theoretical framework of the new method will be described, and benchmark calculations and pilot applications will be presented, in order to provide the computational performances of the method.