Time-dependent density functional theory based Ehrenfest dynamics

Fan Wang; Chi Yung Yam; LiHong Hu; GuanHua Chen

doi:10.1063/1.3615958

Time-dependent density functional theory based Ehrenfest dynamics

J Chem Phys. 2011 Jul 28;135(4):044126. doi: 10.1063/1.3615958.

Authors

Fan Wang¹, Chi Yung Yam, LiHong Hu, GuanHua Chen

Affiliation

¹ College of Chemistry, Sichuan University, Chengdu 610064, People's Republic of China.

PMID: 21806109
DOI: 10.1063/1.3615958

Abstract

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 C(2)H(4), and it is concluded that the inclusion of these two terms is essential for correct electronic and nuclear dynamics.