Picture-change correction in relativistic density functional theory-Reference-Cited by-同舟云学术

Picture-change correction in relativistic density functional theory

Published:2021 Issue:29 Volume:23 Page:15458-15474
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ikabata Yasuhiro¹²³⁴^ORCID,Nakai Hiromi¹²³⁴⁵^ORCID

Affiliation:

1. Waseda Research Institute for Science and Engineering

2. Waseda University

3. Tokyo 169-8555

4. Japan

5. Department of Chemistry and Biochemistry

Abstract

The picture-change-corrected two-component relativistic density functional theory (PCC-2c-DFT) adopts the correctly transformed electron density, exchange–correlation potential, and two-electron operator.

Funder

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP01773J

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4. Self-Consistent Equations Including Exchange and Correlation Effects

5. Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

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