Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory-Reference-Cited by-同舟云学术

Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

Published:2022 Issue:26 Volume:13 Page:7685-7706
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Zhou Chen¹,Hermes Matthew R.²,Wu Dihua¹^ORCID,Bao Jie J.¹^ORCID,Pandharkar Riddhish²³,King Daniel S.²^ORCID,Zhang Dayou¹^ORCID,Scott Thais R.²,Lykhin Aleksandr O.²,Gagliardi Laura²³,Truhlar Donald G.¹^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA

2. Department of Chemistry, Pritzker School of Molecular Engineering, The James Franck Institute and Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, IL 60637, USA

3. Argonne National Laboratory, Lemont, Illinois 60439, USA

Abstract

This feature article overviews recent work on active spaces, matrix product reference states, treatment of quasidegeneracy, hybrid theory, density-coherence functionals, machine-learned functionals, spin–orbit coupling, gradients, and dipole moments.

Funder

National Science Foundation

Air Force Office of Scientific Research

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D2SC01022D

Reference158 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Density Functional Theory of Electronic Structure