Issue 47, 2015

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

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.

Graphical abstract: Fock-exchange for periodic structures in the real-space formalism and the KLI approximation

Article information

Article type
Paper
Submitted
22 Feb 2015
Accepted
08 May 2015
First published
01 Jun 2015

Phys. Chem. Chem. Phys., 2015,17, 31510-31515

Author version available

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

A. Natan, Phys. Chem. Chem. Phys., 2015, 17, 31510 DOI: 10.1039/C5CP01093D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements