Efficient real-time time-dependent density functional theory method and its application to a collision of an ion with a 2D material.
We have developed an efficient real-time time-dependent density functional theory (TDDFT) method that can increase the effective time step from <1 as in traditional methods to 0.1-0.5  fs. With this algorithm, the TDDFT simulation can have comparable speed to the Born-Oppenheimer (BO) ab initio molecular dynamics (MD). As an application, we simulated the process of an energetic Cl particle colliding onto a monolayer of MoSe(2). Our simulations show a significant energy transfer from the kinetic energy of the Cl particle to the electronic energy of MoSe(2), and the result of TDDFT is very different from that of BO-MD simulations.
State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083, China and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
Zhi
Z
Wang
State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083, China.
Shu-Shen
SS
Li
Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
Lin-Wang
LW
Wang