Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 160, Issue -, Pages 207-216Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2019.01.004
Keywords
Many-body perturbation theory; Time-dependent density functional theory; Database; Semiconductors; Metals
Categories
Funding
- National Science Foundation [DMR-1555153, CBET-1437230, OAC-1740219, DMR-1720633, OCI-0725070, ACI-1238993]
- Sandia National Laboratories-UIUC collaboration (SNL) [1736375]
- Materials and Manufacturing Graduate Student Fellowship of the National Center for Supercomputing Applications
- Los Alamos National Laboratories Laboratory Directed Research and Development (LANL-LDRD)
- Center for Non-Linear Studies
- Center for Integrated Nano Technology (CNLS and CINT)
- state of Illinois
- DOE Office of Science [DE-AC02-06CH11357]
- University of Illinois at Urbana-Champaign
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1437230] Funding Source: National Science Foundation
Ask authors/readers for more resources
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.
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