dc.citation.conferencePlace |
KO |
- |
dc.citation.conferencePlace |
Daejeon |
- |
dc.citation.title |
2015 봄 학술논문 발표회 및 제 91회 정기총회 |
- |
dc.contributor.author |
Park, Noejung |
- |
dc.contributor.author |
Shin, Dongbin |
- |
dc.date.accessioned |
2023-12-19T22:37:23Z |
- |
dc.date.available |
2023-12-19T22:37:23Z |
- |
dc.date.created |
2016-01-12 |
- |
dc.date.issued |
2015-04-23 |
- |
dc.description.abstract |
To calculate non-adiabatic electron transition phenomena, for which electronic and atomic motions are coupled and thus the Born-Oppeheimer approximation is not validated, we implemented the real-time time-dependent density functionals theory through the Szuki-Trotter’s splitting time propagator. In order to compensate the chronic over-delocalization error of the local multiplicative local-operator density functionals, the Hubbard U potential is added in line with other non-local components in the Szuki-Trotter’s splitting scheme. We present a few model systems, in which the molecular structures cross over to a different branch of potential energy surface defined by a U term. |
- |
dc.identifier.bibliographicCitation |
2015 봄 학술논문 발표회 및 제 91회 정기총회 |
- |
dc.identifier.uri |
https://scholarworks.unist.ac.kr/handle/201301/42109 |
- |
dc.identifier.url |
http://www.kps.or.kr/home/kor/symposium/abstract/abstract_view3.asp?auid=%7B3E3312B3-26CE-4920-BCC9-5D80AB3D6B10%7D |
- |
dc.language |
영어 |
- |
dc.publisher |
한국물리학회 |
- |
dc.title |
Real-time propagation of time-dependent density-functional theory plus U for non-adiabatic electron transitions in electron-atom coupled motions |
- |
dc.type |
Conference Paper |
- |
dc.date.conferenceDate |
2015-04-22 |
- |