Pushing the frontiers of modeling excited electronic states and dynamics to accelerate materials engineering and design

Kisung Kang, Alina Kononov, Cheng Wei Lee, Joshua A. Leveillee, Ethan P. Shapera, Xiao Zhang, Andre Schleife

Research output: Contribution to journalArticle

Abstract

Electronic excitations and their dynamics are oftentimes at the foundation of how we use and probe materials. While recent experimental advances allow us to do so with unprecedented accuracy and time resolution, their interpretation relies on solid theoretical understanding. This can be provided by cutting-edge, first-principles theoretical-spectroscopy based on many-body perturbation theory (MBPT) and time-dependent density functional theory (TDDFT). In this work we review some of our recent results as successful examples for how electronic-structure methods lead to interesting insight into electronic excitations and deep understanding of modern materials. In many cases these techniques are accurate and even predictive, yet they rely on approximations to be computationally feasible. We illustrate the need for further theoretical understanding, using dielectric screening as an example in MBPT and faster, more accurate numerical integrators as a challenge for real-time TDDFT. Finally, we describe how incorporating online databases into computational materials research on excited electronic states can side-step the problem of high computational cost to facilitate materials design.

Original languageEnglish (US)
Pages (from-to)207-216
Number of pages10
JournalComputational Materials Science
Volume160
DOIs
StatePublished - Apr 1 2019

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pushing
Electronic states
Time-dependent Density Functional Theory
Accelerate
Electronics
engineering
Engineering
Perturbation Theory
Excitation
electronics
Modeling
Numerical Integrators
Density functional theory
Material Design
perturbation theory
Electronic Structure
First-principles
density functional theory
Screening
Spectroscopy

Keywords

  • Database
  • Many-body perturbation theory
  • Metals
  • Semiconductors
  • Time-dependent density functional theory

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Pushing the frontiers of modeling excited electronic states and dynamics to accelerate materials engineering and design. / Kang, Kisung; Kononov, Alina; Lee, Cheng Wei; Leveillee, Joshua A.; Shapera, Ethan P.; Zhang, Xiao; Schleife, Andre.

In: Computational Materials Science, Vol. 160, 01.04.2019, p. 207-216.

Research output: Contribution to journalArticle

Kang, Kisung ; Kononov, Alina ; Lee, Cheng Wei ; Leveillee, Joshua A. ; Shapera, Ethan P. ; Zhang, Xiao ; Schleife, Andre. / Pushing the frontiers of modeling excited electronic states and dynamics to accelerate materials engineering and design. In: Computational Materials Science. 2019 ; Vol. 160. pp. 207-216.
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