Electron dynamics in extended systems within real-time time-dependent density-functional theory

Alina Kononov, Cheng Wei Lee, Tatiane Pereira dos Santos, Brian Robinson, Yifan Yao, Yi Yao, Xavier Andrade, Andrew David Baczewski, Emil Constantinescu, Alfredo A. Correa, Yosuke Kanai, Normand Modine, André Schleife

Research output: Contribution to journalArticlepeer-review


Abstract: Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. We extensively explore the shortcomings for describing electron–electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward. Graphical abstract: [Figure not available: see fulltext.].

Original languageEnglish (US)
Pages (from-to)1002-1014
Number of pages13
JournalMRS Communications
Issue number6
StatePublished - Dec 2022


  • 2D materials
  • Computation/computing
  • Metal
  • Quantum effects
  • Radiation effects
  • Semiconducting

ASJC Scopus subject areas

  • General Materials Science


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