期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3615958
关键词
density functional theory; hydrogen neutral molecules; organic compounds
资金
- National Nature Science Foundation of China [20973116]
- Hong Kong Research Grant Council
- National Science Foundation of China [N_HKU 764/05]
- University Grant Council [AoE/P-04/08]
Time-dependent density functional theory based Ehrenfest dynamics with atom-centered basis functions is developed in present work. The equation of motion for electrons is formulated in terms of first-order reduced density matrix and an additional term arises due to the time-dependence of basis functions through their dependence on nuclear coordinates. This time-dependence of basis functions together with the imaginary part of density matrix leads to an additional term for nuclear force. The effects of the two additional terms are examined by studying the dynamics of H-2 and C2H4, and it is concluded that the inclusion of these two terms is essential for correct electronic and nuclear dynamics. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3615958]
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