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

Amir Natan

doi:10.1039/c5cp01093d

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

Amir Natan

School of Electrical Engineering

Tel Aviv University

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	31510-31515
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	17
Issue number	47
DOIs	https://doi.org/10.1039/c5cp01093d
State	Published - 2015

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/c5cp01093d

Cite this

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title = "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.",

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year = "2015",

doi = "10.1039/c5cp01093d",

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AB - 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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M3 - مقالة

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 47

ER -

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

Abstract

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