Mathematical and Computational Methods in Quantum Chemistry

Numerical implementation and application of real-time TDDFT in large-scale simulations

Yosuke Kanai

University of North Carolina-Chapel Hill


Simulations of dynamical systems will greatly benefit from recent efforts on development of high-performance computers toward exa-scale computing if underlying algorithms can indeed take advantage of large numbers of processors efficiently. I will discuss our numerical implementation and applications of large-scale electron dynamics simulation approach based on time-dependent density functional theory (RT-TDDFT). Analysis of explicit integrators for real-time propagation of time-dependent Kohn-Sham equations is presented, and I will discuss the extent to which a Runge-Kutta scheme is conditionally stable and accurate within the framework of plane-wave pseudo-potential formalism. I will demonstrate an excellent scalability of this approach on two of the fastest supercomputers using hundreds of thousands of processor cores. Using our recent investigation of electronic stopping dynamics in condensed matters for protons and alpha-particles as an example, I will also discuss practical challenges for further development of real-time TDDFT methodologies from a practitioner’s perspective.