Wang Zhi, Li Shu-Shen, Wang Lin-Wang
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.
State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083, China.
Phys Rev Lett. 2015 Feb 13;114(6):063004. doi: 10.1103/PhysRevLett.114.063004.
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.
我们已经开发出一种高效的含时密度泛函理论（TDDFT）实时方法，该方法可将有效时间步长从传统方法中的小于1 fs提高到0.1 - 0.5 fs。使用此算法，TDDFT模拟的速度可与玻恩 - 奥本海默（BO）从头算分子动力学（MD）相媲美。作为应用，我们模拟了高能Cl粒子与单层MoSe₂碰撞的过程。我们的模拟显示，从Cl粒子的动能到MoSe₂的电子能有显著的能量转移，并且TDDFT的结果与BO - MD模拟的结果非常不同。
