Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland.
J Chem Phys. 2012 Apr 14;136(14):144103. doi: 10.1063/1.3700800.
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 H(2)C=NH(2)(+) in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C(40)H(16).
我们推导出在投影缀加波（PAW）形式下非绝热 Ehrenfest 分子动力学的方程。电子的离散化是时间相关的，因为增广函数取决于原子核的位置。我们描述了 Ehrenfest 分子动力学方程在实空间 PAW 方法中的实现。我们通过研究 NaCl 的振动、H(2)C=NH(2)(+)在绝热和非绝热状态下的扭转旋转以及 C(40)H(16)的氢轰击，展示了我们方法的适用性。
