Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory-Reference-Cited by-同舟云学术

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Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory

Published:2022-10-26 Issue:11 Volume:18 Page:6407-6420
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lu Yangyi¹^ORCID,Zhao Ruoqi¹²,Zhang Jun¹^ORCID,Liu Meiyi¹,Gao Jiali¹³^ORCID

Affiliation:

1. Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen518055, China

2. Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin Province130023, China

3. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota55455, United States

Funder

Shenzhen Bay Laboratory

Science, Technology and Innovation Commission of Shenzhen Municipality

National Institutes of Health

Research and Development Program of Guangdong Province

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00908

Reference77 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Inhomogeneous Electron Gas

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

4. Challenges for Density Functional Theory

5. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

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1. Time propagation of electronic wavefunctions using nonorthogonal determinant expansions;The Journal of Chemical Physics;2024-01-08

2. Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory;The Journal of Physical Chemistry A;2023-09-28

3. Multistate Energy Decomposition Analysis of Molecular Excited States;JACS Au;2023-06-24

4. Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States;J CHEM THEORY COMPUT;2023

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