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DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 2197 | - |
dc.citation.number | 8 | - |
dc.citation.startPage | 2186 | - |
dc.citation.title | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.citation.volume | 19 | - |
dc.contributor.author | Han, Daeho | - |
dc.contributor.author | Ha, Jong-Kwon | - |
dc.contributor.author | Min, Seung Kyu | - |
dc.date.accessioned | 2023-12-21T12:42:41Z | - |
dc.date.available | 2023-12-21T12:42:41Z | - |
dc.date.created | 2023-05-08 | - |
dc.date.issued | 2023-04 | - |
dc.description.abstract | We present coupled equations of motion for correlated electron-nuclear dynamics for real-space and real-time propagation with a proper electron-nuclear correlation (ENC) from the exact factorization. Since the original ENC term from the exact factorization is non-Hermitian, the numerical instability arises as we propagate an electronic wave function. In this paper, we propose a Hermitian-type ENC term which depends on the electron density matrix and the nuclear quantum momentum. Moreover, we show that the Hermitian property of the electron- nuclear correlation term can capture quantum (de)coherence with a stable numerical real-space and real-time propagation. As an application, we demonstrate a real-space and real-time propagation of an electronic wave function coupled to trajectory-based nuclear motion for a one-dimensional model Hamiltonian. Our approach can capture nonadiabatic phenomena as well as quantum decoherence in excited state molecular dynamics. In addition, we propose a scheme to extend the current approach to many-body electronic states based on real-time time-dependent density functional theory, testing the nonadiabatic dynamics of a simple molecular system. | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.19, no.8, pp.2186 - 2197 | - |
dc.identifier.doi | 10.1021/acs.jctc.2c00939 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.scopusid | 2-s2.0-85152200424 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/64260 | - |
dc.identifier.wosid | 000968346600001 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Real-Space and Real-Time Propagation for Correlated Electron-Nuclear Dynamics Based on Exact Factorization | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.type.docType | Article; Early Access | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | CONSTANT | - |
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