期刊
JOURNAL OF CHEMICAL PHYSICS
卷 148, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5004675
关键词
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资金
- National Science Foundation [CHE-1300603]
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-SC0008550]
- Ohio Supercomputer Center [PAA-0003]
The real time formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified. Published by AIP Publishing.
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