Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session P39: First-Principles Modeling of Excited-State Phenomena in Materials VIII: TDDFT and Nonadiabatic Dynamics
2:30 PM–5:06 PM,
Wednesday, March 4, 2020
Room: 703
Sponsoring
Units:
DCOMP DMP DCP
Chair: David Strubbe, University of California, Merced
Abstract: P39.00007 : Quantitative electronic stopping power from localized basis set*
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Abstract
Presenter:
Ivan Maliyov
(Service de Recherches de Métallurgie Physique, CEA-Saclay)
Authors:
Ivan Maliyov
(Service de Recherches de Métallurgie Physique, CEA-Saclay)
Xixi Qi
(Service de Recherches de Métallurgie Physique, CEA-Saclay)
Jean-Paul Crocombette
(Service de Recherches de Métallurgie Physique, CEA-Saclay)
Fabien Bruneval
(Service de Recherches de Métallurgie Physique, CEA-Saclay)
Today, it can be obtained from time-dependent density functional theory [1]. Most implementations rely on a plane-wave approach, however, at the expense of very cumbersome calculations.
In this work, we show that localized orbitals, especially Gaussian-type orbitals, can be an practical alternative [2].
They can yield electronic stopping powers in quantitative agreement with the plane-wave results, while retaining the computational burden relatively low. These positive results are only possible with the use of Gaussian basis sets specially designed for the stopping power evaluation. With this tool, we investigate the discrepancy between TDDFT calculations and experiment at large velocity, the role of core excitations in the total stopping power. We rule out the wide-spread centroid path approximation as soon as some core excitations are involved.
[1] A. Correa, Comput. Mat. Science 150, 291 (2018).
[2] I. Maliyov, J.-P. Crocombette, and F. Bruneval, Eur. Phys. J. B 91, 172 (2018).
*HPC resources from GENCI-TGCC and GENCI-CINES (project gen6018) are acknowledged.
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