期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 116, 期 10, 页码 739-749出版社
WILEY
DOI: 10.1002/qua.25096
关键词
electron dynamics; real-time; time-domain; density functional theory; TDDFT; charge transfer; adiabatic approximation
类别
资金
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0014437]
- American Chemical Society Petroleum Research Fund [53674-DNI6]
- U.S. Department of Energy (DOE) [DE-SC0014437] Funding Source: U.S. Department of Energy (DOE)
Real-time time-dependent functional theory (RT-TDDFT) directly propagates the electron density in the time domain by integrating the time-dependent Kohn-Sham equations. This is in contrast to the popular linear response TDDFT matrix formulation that computes transition frequencies from a ground state reference. RT-TDDFT is, therefore, a potentially powerful technique for modeling atto- to picosecond electron dynamics, including charge transfer pathways, the response to a specific applied field, and frequency dependent linear and nonlinear properties. However, qualitatively incorrect electron dynamics and time-dependent resonant frequencies can occur when perturbing the density away from the ground state due to the common adiabatic approximation. An overview of the RT-TDDFT method is provided here, including examples of some cases that lead to this qualitatively incorrect behavior. (c) 2016 Wiley Periodicals, Inc.
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