Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation

Christopher Shepard; Ruiyi Zhou; Dillon C Yost; Yi Yao; Yosuke Kanai

doi:10.1063/5.0057587

Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation

J Chem Phys. 2021 Sep 14;155(10):100901. doi: 10.1063/5.0057587.

Authors

Christopher Shepard¹, Ruiyi Zhou¹, Dillon C Yost², Yi Yao¹, Yosuke Kanai¹

Affiliations

¹ Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27514, USA.
² Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02142, USA.

PMID: 34525811
DOI: 10.1063/5.0057587

Abstract

We give a perspective on simulating electronic excitation and dynamics using the real-time propagation approach to time-dependent density functional theory (RT-TDDFT) in the plane-wave pseudopotential formulation. RT-TDDFT is implemented in various numerical formalisms in recent years, and its practical application often dictates the most appropriate implementation of the theory. We discuss recent developments and challenges, emphasizing numerical aspects of studying real systems. Several applications of RT-TDDFT simulation are discussed to highlight how the approach is used to study interesting electronic excitation and dynamics phenomena in recent years.