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Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, Seunghoon | - |
dc.contributor.author | Kim, Emma Eunji | - |
dc.contributor.author | Nakata, Hiroya | - |
dc.contributor.author | Lee, Sangyoub | - |
dc.contributor.author | Choi, Cheol Ho | - |
dc.date.accessioned | 2024-05-02T06:00:48Z | - |
dc.date.available | 2024-05-02T06:00:48Z | - |
dc.date.created | 2020-02-03 | - |
dc.date.issued | 2019-05 | - |
dc.identifier.citation | Journal of Chemical Physics, Vol.150 No.18, p. 184111 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | https://hdl.handle.net/10371/200528 | - |
dc.description.abstract | Analytic energy gradients of individual singlet and triplet states with respect to nuclear coordinates are derived and implemented for the collinear mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), which eliminates the problematic spin-contamination of SF-TDDFT. Dimensional-transformation matrices for the singlet and triplet response spaces are introduced, simplifying the subsequent derivations. These matrices enable the general forms of MRSF-TDDFT equations to be similar to those of SF-TDDFT, suggesting that the computational overhead of singlet or triplet states for MRSF-TDDFT is nearly identical to that of SF-TDDFT. In test calculations, the new MRSF-TDDFT yields quite different optimized structures and energies as compared to SF-TDDFT. These differences turned out to mainly come from the spin-contamination of SF-TDDFT, which are largely cured by MRSF-TDDFT. In addition, it was demonstrated that the clear separation of singlet states from triplets dramatically simplifies the location of minimum energy conical intersection. As a result, it is clear that the MRSF-TDDFT has advantages over SF-TDDFT in terms of both accuracy and practicality. Therefore, it can be a preferred method, which is readily applied to other black-box type applications, such as the minimum-energy optimization, reaction path following, and molecular dynamics simulations. | - |
dc.language | 영어 | - |
dc.publisher | American Institute of Physics | - |
dc.title | Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) | - |
dc.type | Article | - |
dc.identifier.doi | 10.1063/1.5086895 | - |
dc.citation.journaltitle | Journal of Chemical Physics | - |
dc.identifier.wosid | 000470154100013 | - |
dc.identifier.scopusid | 2-s2.0-85065784001 | - |
dc.citation.number | 18 | - |
dc.citation.startpage | 184111 | - |
dc.citation.volume | 150 | - |
dc.description.isOpenAccess | N | - |
dc.contributor.affiliatedAuthor | Lee, Seunghoon | - |
dc.contributor.affiliatedAuthor | Lee, Sangyoub | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.subject.keywordPlus | MOTION COUPLED-CLUSTER | - |
dc.subject.keywordPlus | KOHN-SHAM METHOD | - |
dc.subject.keywordPlus | CONICAL INTERSECTIONS | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
dc.subject.keywordPlus | DOUBLE EXCITATIONS | - |
dc.subject.keywordPlus | CONFIGURATION-INTERACTION | - |
dc.subject.keywordPlus | CHROMOPHORE | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | PHOTOISOMERIZATION | - |
dc.subject.keywordPlus | MULTIREFERENCE | - |
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