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

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

doi:10.1557/s43579-022-00273-7

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

Journal Article · Wed Sep 28 00:00:00 EDT 2022 · MRS communications

DOI:https://doi.org/10.1557/s43579-022-00273-7· OSTI ID:1894603

^[1];

^[2]; dos Santos, Tatiane Pereira ^[3]; Robinson, Brian ^[3]; Yao, Yifan ^[3]; Yao, Yi ^[4]; Andrade, Xavier ^[5];

^[1]; Constantinescu, Emil ^[6]; Correa, Alfredo A. ^[5]; Kanai, Yosuke ^[7]; Modine, Normand ^[1];

^[3]

Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Colorado School of Mines, Golden, CO (United States)
University of Illinois at Urbana-Champaign, IL (United States)
Duke University, Durham, NC (United States); University of North Carolina, Chapel Hill, NC (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Argonne National Laboratory (ANL), Lemont, IL (United States)
University of North Carolina, Chapel Hill, NC (United States)

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.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES); Joint-Laboratory for Extreme Scale Computing; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: NA0003525; N00014-18-1-2605; OAC-1740219; AC52-07NA27344; CHE-1954894; OAC-17402204; AC02-06CH11357; 89233218CNA000001; OCI-0725070; ACI-1238993

OSTI ID:: 1894603

Alternate ID(s):: OSTI ID: 1969128

Report Number(s):: SAND2022-13388J; 710371

Journal Information:: MRS communications, Vol. 12, Issue 6; ISSN 2159-6867

Publisher:: Springer NatureCopyright Statement

Country of Publication:: United States

Language:: English

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

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