Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules-Reference-Cited by-同舟云学术

Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules

Published:2023-09-20 Issue:19 Volume:19 Page:6770-6781
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Terayama Kei¹²³^ORCID,Osaki Yamato⁴,Fujita Takehiro⁵,Tamura Ryo²⁶^ORCID,Naito Masanobu⁵^ORCID,Tsuda Koji²⁶⁷^ORCID,Matsui Toru⁴^ORCID,Sumita Masato²^ORCID

Affiliation:

1. Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku Kanagawa 230-0045, Japan

2. Center for Advanced Intelligence Project, RIKEN, 1-4-1 Nihonbashi, Chuo-ku, Tokyo 103-0027, Japan

3. MDX Research Center for Element Strategy, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8501, Japan

4. Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan

5. Research Center for Macromolecules and Biomaterials, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan

6. Center for Basic Research on Materials, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan

7. Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa, Chiba 277-8561, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Core Research for Evolutional Science and Technology

Japan Agency for Medical Research and Development

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00764

Reference67 articles.

1. Challenges for Density Functional Theory

2. A comparison between DFT and other ab initio schemes on the activation energy in the automerization of cyclobutadiene

3. Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes

4. Insights into Current Limitations of Density Functional Theory

5. How good are recent density functionals for ground and excited states of one-electron systems?

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