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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Real-Time Propagation via Time-Dependent Density Functional Theory Plus the Hubbard U Potential for Electron-Atom Coupled Dynamics Involving Charge Transfer

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Title
Real-Time Propagation via Time-Dependent Density Functional Theory Plus the Hubbard U Potential for Electron-Atom Coupled Dynamics Involving Charge Transfer
Author
Shin, DongbinLee, GeunsikMiyamoto, YoushiyukiPark, Noejung
Issue Date
2015-12
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.12, no.1, pp.201 - 208
Abstract
We present methods for combining time-dependent density functional theory and the Hubbard U potential in the framework of the real-time propagation of Kohn-Sham orbitals to describe electron-atom coupled dynamics beyond the Born-Oppenheimer approximation. The time evolution of the noncommuting nonlocal operators were realized through Crank-Nicolson’s inversion method and Suzuki-Trotter’s split exponentiation. The electron dynamics related to the high speed motion of an alkali atom on a conjugated carbon plane is presented. The nonequilibrium charge oscillation between a metal surface and a localized atomic orbital, as modeled with graphene and Ca, is discussed.
URI
https://scholarworks.unist.ac.kr/handle/201301/18109
URL
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00895
DOI
10.1021/acs.jctc.5b00895
ISSN
1549-9618
Appears in Collections:
CHM_Journal Papers
PHY_Journal Papers
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