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Fock-exchange for periodic structures in the real-space formalism and the KLI approximation
1Department of Physical Electronics, Tel-Aviv University, Tel-Aviv, Israel. amirnatan@tau.ac.il.
Physical Chemistry Chemical Physics : PCCP
|June 2, 2015
Abstract:
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.