Fock-exchange for periodic structures in the real-space formalism and the KLI approximation.

Phys Chem Chem Phys

Department of Physical Electronics, Tel-Aviv University, Tel-Aviv, Israel.

Published: December 2015

The calculation of Fock-exchange interaction is an important task in the computation of molecule and solid properties. In this work we describe how we implement the Fock exchange in the real-space formalism using the KLI approximation for the OEP equation for 3D periodic systems. The implementation is demonstrated within the PARSEC real-space pseudopotential code that uses a discrete uniform grid and norm conserving pseudopotentials for the ionic potentials.

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Source
http://dx.doi.org/10.1039/c5cp01093dDOI Listing

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