Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet–Triplet Energy Gaps-Reference-Cited by-同舟云学术

Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet–Triplet Energy Gaps

Published:2019-08-22 Issue:37 Volume:123 Page:7991-8000
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Horbatenko Yevhen¹,Lee Seunghoon²^ORCID,Filatov Michael¹^ORCID,Choi Cheol Ho¹^ORCID

Affiliation:

1. Department of Chemistry, Kyungpook National University, Daegu 41566, Republic of Korea

2. Department of Chemistry, Seoul National University, Seoul 151747, Republic of Korea

Funder

Samsung Science and Technology Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b07556

Reference71 articles.

1. Density-Functional Theory for Time-Dependent Systems

2. Time-dependent density functional theory: Past, present, and future

3. Progress in Time-Dependent Density-Functional Theory

4. Perspective: Fundamental aspects of time-dependent density functional theory

5. Time-Dependent Density Functional Theory Calculations of Photoabsorption Spectra in the Vacuum Ultraviolet Region

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