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. Here 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.
@article{osti_1894603,
author = {Kononov, Alina and Lee, Cheng-Wei and dos Santos, Tatiane Pereira and Robinson, Brian and Yao, Yifan and Yao, Yi and Andrade, Xavier and Baczewski, Andrew David and Constantinescu, Emil and Correa, Alfredo A. and others},
title = {Electron dynamics in extended systems within real-time time-dependent density-functional theory},
annote = {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. Here 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.},
doi = {10.1557/s43579-022-00273-7},
url = {https://www.osti.gov/biblio/1894603},
journal = {MRS communications},
issn = {ISSN 2159-6867},
number = {6},
volume = {12},
place = {United States},
publisher = {Springer Nature},
year = {2022},
month = {09}}
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)
SC '19: The International Conference for High Performance Computing, Networking, Storage, and Analysis, Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysishttps://doi.org/10.1145/3295500.3356144