New approaches for the calibration of exchange-energy densities in local hybrid functionals-Reference-Cited by-同舟云学术

New approaches for the calibration of exchange-energy densities in local hybrid functionals

Published:2016 Issue:31 Volume:18 Page:21133-21144
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Maier Toni M.¹²³⁴⁵,Haasler Matthias¹²³⁴⁵,Arbuznikov Alexei V.¹²³⁴⁵,Kaupp Martin¹²³⁴⁵

Affiliation:

1. Technische Universität Berlin

2. Institut für Chemie

3. Theoretische Chemie/Quantenchemie

4. Berlin

5. Germany

Abstract

A new derivation of semi-local calibration functions is proposed, to ameliorate the gauge problem of exchange-energy densities in local hybrid functionals.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP00990E

Reference50 articles.

1. Perspective: Fifty years of density-functional theory in chemical physics

2. Local hybrid functionals

3. Density‐functional thermochemistry. III. The role of exact exchange

4. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

5. Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

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