Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications-Reference-Cited by-同舟云学术

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Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications

Published:2020-03-27 Issue:16 Volume:41 Page:1538-1548
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Inamori Mayu¹,Yoshikawa Takeshi²^ORCID,Ikabata Yasuhiro²^ORCID,Nishimura Yoshifumi²^ORCID,Nakai Hiromi¹²³^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, School of Advanced Science and EngineeringWaseda University Tokyo Japan

2. Waseda Research Institute for Science and EngineeringWaseda University Tokyo Japan

3. Elements Strategy Initiative for Catalysts and Batteries (ESICB)Kyoto University Kyoto Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Japan Society for the Promotion of Science

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26197

Reference80 articles.

1. Application of unitary group methods to configuration interaction calculations

2. Direct minimization in mc scf theory. the quasi-newton method

3. Second-order perturbation theory with a CASSCF reference function

4. Second‐order perturbation theory with a complete active space self‐consistent field reference function

5. Coupled-cluster method for multideterminantal reference states

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3. Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method;The Journal of Chemical Physics;2023-02-02

4. Divide-and-Conquer Linear-Scaling Quantum Chemical Computations;The Journal of Physical Chemistry A;2023-01-11

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