期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 14, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3700800
关键词
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资金
- Academy of Finland (the Center of Excellence)
- French ANR [ANR-08-CEXC8-008-01]
We derive equations for nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave (PAW) formalism. The discretization of the electrons is time-dependent as the augmentation functions depend on the positions of the nuclei. We describe the implementation of the Ehrenfest molecular dynamics equations within the real-space PAW method. We demonstrate the applicability of our method by studying the vibration of NaCl, the torsional rotation of H2C=NH2+ in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C40H16. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3700800]
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