Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 62: Frontiers of Electronic Structure Theory: Focus on Topology and Transport III

O 62.9: Talk

Wednesday, March 9, 2016, 17:30–17:45, H24

An efficient real-time time-dependent density functional theory method and its applications — •Zhi Wang¹, Shu-Shen Li², and Lin-Wang Wang³ — ¹Institut für Physikalische Chemie, Uni-Hamburg, Hamburg, Germany — ²Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China — ³Lawrence Berkeley National Laboratory, Berkeley, United States

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 fs. With this algorithm, the TDDFT simulation can have comparable speed to the Born-Oppenheimer (BO) ab initio molecular dynamics (MD). The application of the method will be illustrated for several non-equilibrium systems, e.g., energetic particle colliding onto a TMDC monolayer, and ultrafast charge seperations in photovoltaic systems.