Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals-Reference-Cited by-同舟云学术

Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

Published:2015 Issue:18 Volume:17 Page:12146-12160
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yu Haoyu S.¹²³⁴⁵^ORCID,Zhang Wenjing¹²³⁴⁵,Verma Pragya¹²³⁴⁵,He Xiao¹²³⁴⁵,Truhlar Donald G.¹²³⁴⁵

Affiliation:

1. Department of Chemistry

2. Chemical Theory Center

3. Inorganometallic Catalyst Design Center

4. and Supercomputing Institute

5. University of Minnesota

Abstract

A gradient approximation, GAM, to the exchange–correlation functional of Kohn–Sham theory with broad performance for metal and nonmetal bond energies and weak interactions is reported.

Funder

Advanced Research Projects Agency - Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP01425E

Reference79 articles.

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4. Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient

5. Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method

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