含时密度泛函理论
密度泛函理论
动能
分子动力学
离子
从头算
碰撞
物理
原子物理学
材料科学
计算机科学
量子力学
计算机安全
作者
Zhi Wang,Shu‐Shen Li,Lin‐Wang Wang
标识
DOI:10.1103/physrevlett.114.063004
摘要
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.
科研通智能强力驱动
Strongly Powered by AbleSci AI