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

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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.

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Data availability

The data that support the findings of this study are available from the corresponding author, A.S., upon reasonable request.

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Acknowledgments

A. S. acknowledges fruitful discussions with Peter Kratzer. This material is based upon work supported by the Office of Naval Research (Grant No. N00014-18-1-2605) and the National Science Foundation (Grant No. OAC-1740219). A. K., B. R., and A. D. B. were supported by Sandia’s Laboratory Directed Research and Development (LDRD) Project No. 218456 and the US Department of Energy’s Science Campaign 1. This article has been co-authored by employees of National Technology & Engineering Solutions of Sandia, LLC under Contract No. DE-NA0003525 with the U.S. Department of Energy (DOE). The authors own all right, title and interest in and to the article and are responsible for its contents. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this article or allow others to do so, for United States Government purposes. The DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan https://www.energy.gov/downloads/doe-public-access-plan. X. A. and A. A. C. work were supported by the Center for Non-Perturbative Studies of Functional Materials Under Non-Equilibrium Conditions (NPNEQ) funded by the Materials Sciences and Engineering Division, Computational Materials Sciences Program of the U.S. Department of Energy, Office of Science, Basic Energy Sciences and performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Y. Y. and Y. K. were supported by the National Science Foundation under Award Nos. CHE-1954894 and OAC-17402204. Support from the IAEA F11020 CRP “Ion Beam Induced Spatio-temporal Structural Evolution of Materials: Accelerators for a New Technology Era” is gratefully acknowledged. This research is partially supported by the NCSA-Inria-ANL-BSC-JSC-Riken-UTK Joint-Laboratory for Extreme Scale Computing (JLESC, https://jlesc.github.io/). A. S. acknowledges support as Mercator Fellow within SFB 1242 at the University Duisburg-Essen. E. C. was supported by DOE Office of Advanced Scientific Computing Research under Contract DE-AC02-06CH11357. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Los Alamos National Laboratory (Contract 89233218CNA000001) and Sandia National Laboratories (Contract DE-NA-0003525). This research is part of the Blue Waters sustained petascale computing project, which is supported by the National Science Foundation (awards OCI-0725070 and ACI-1238993) and the state of Illinois. Blue Waters is a joint effort of the University of Illinois at Urbana-Champaign and its National Center for Supercomputing Applications. This work made use of the Illinois Campus Cluster, a computing resource that is operated by the Illinois Campus Cluster Program (ICCP) in conjunction with the National Center for Supercomputing Applications (NCSA) and which is supported by funds from the University of Illinois at Urbana-Champaign. An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357.

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  1. Center for Computing Research, Sandia National Laboratories, Albuquerque, NM, 87123, USA

    Alina Kononov & Andrew David Baczewski

  2. Colorado School of Mines, Golden, CO, 80401, USA

    Cheng-Wei Lee

  3. Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, USA

    Tatiane Pereira dos Santos, Brian Robinson, Yifan Yao & André Schleife

  4. Thomas Lord Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA

    Yi Yao

  5. Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, 27595, USA

    Yi Yao & Yosuke Kanai

  6. Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, CA, 94551, USA

    Xavier Andrade & Alfredo A. Correa

  7. Mathematics and Computer Science, Argonne National Laboratory, Lemont, IL, 60439, USA

    Emil Constantinescu

  8. Material, Physical, and Chemical Sciences Center, Sandia National Laboratories, Albuquerque, NM, 87123, USA

    Normand Modine

  9. Materials Research Laboratory, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, USA

    André Schleife

  10. National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, USA

    André Schleife

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  1. Alina Kononov
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  2. Cheng-Wei Lee
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  3. Tatiane Pereira dos Santos
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  4. Brian Robinson
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  5. Yifan Yao
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  6. Yi Yao
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  7. Xavier Andrade
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  8. Andrew David Baczewski
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  9. Emil Constantinescu
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  10. Alfredo A. Correa
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  11. Yosuke Kanai
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  12. Normand Modine
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  13. André Schleife
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Correspondence to André Schleife.

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Kononov, A., Lee, CW., dos Santos, T.P. et al. Electron dynamics in extended systems within real-time time-dependent density-functional theory. MRS Communications 12, 1002–1014 (2022). https://doi.org/10.1557/s43579-022-00273-7

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