ODE integration schemes for plane-wave real-time time-dependent density functional theory
Abstract
Integration schemes are implemented with a plane-wave basis in the context of real-time time-dependent density functional theory. Crank-Nicolson methods and three classes of explicit integration schemes are explored and assessed in terms of their accuracy and stability properties. Within the framework of plane-wave density functional theory, a graphene monolayer system is used to investigate the error, stability, and serial computational cost of these methods. The results indicate that Adams-Bashforth and Adams-Bashforth-Moulton methods of orders 4 and 5 outperform commonly used methods, including Crank-Nicolson and Runge-Kutta methods, in simulations where a relatively low error is desired. Parallel runtime scaling of the most competitive serial methods is presented, further demonstrating that the Adams-Bashforth and Adams-Bashforth-Moulton methods are efficient methods for propagating the time-dependent Kohn-Sham equations. Our integration schemes are implemented as an extension to the Quantum ESPRESSO code.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 03, 2019
- Source ID
- 10.1063/1.5056258
Entities
People
- Daniel A Rehn
- Evan J Reed
- Madan Dubey
- Marika E. Buchholz
- Raju Namburu
- Yuan Shen
Organizations
- National Science Foundation
- Stanford University
- United States Army Research Laboratory