MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids-Reference-Cited by-同舟云学术

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

Published:2016-02-02 Issue:3 Volume:12 Page:1280-1293
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Yu Haoyu S.¹,He Xiao¹²,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry, Chemical Theory Center, Inorganometallic Catalyst Design Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States

2. State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China

Funder

U.S. Department of Energy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01082

Reference73 articles.

1. Nobel Lecture: Electronic structure of matter—wave functions and density functionals

2. Challenges for Density Functional Theory

3. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

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

5. Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations

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