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Updated: Oct 20, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave
Christopher Shepard1, Ruiyi Zhou1, Dillon C Yost2
1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27514, USA.
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.
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