Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session E20: First-principles Modeling of Excited-state Phenomena in Materials IV: Time-dependent Density Functional Theory
8:00 AM–11:00 AM,
Tuesday, March 5, 2019
BCEC
Room: 157A
Sponsoring
Units:
DCOMP DMP
Chair: Sahar Sharifzadeh, Boston University
Abstract: E20.00007 : Electronic stopping power from time-dependent density-functional theory in Gaussian basis
9:36 AM–9:48 AM
Presenter:
Ivan Maliyov
(Saclay Nuclear Research Centre)
Authors:
Ivan Maliyov
(Saclay Nuclear Research Centre)
Fabien Bruneval
(Saclay Nuclear Research Centre)
Jean-Paul Crocombette
(Saclay Nuclear Research Centre)
We have developed a real time TDDFT approach based on MOLGW code for finite systems [1]. Using localized Gaussian basis has numerous advantages, such as the cheap account of core electrons, the simple implementation of the hybrid functionals, the tunable basis accuracy and overall low computational cost.
With our tool, we explore the bulk limit, how to properly average over the impact parameters so to obtain the experimental random electronic stopping power. We perform calculations for several metallic targets and for different ionic projectiles to evaluate the so-called Barkas effect [2] and to study the wake electronic density behind the projectile.
[1] F. Bruneval et al., Comput. Phys. Commun. 208, 149 (2016).
[2] I. Maliyov, J.-P. Crocombette and F. Bruneval, Eur. Phys. J. B 172, 91 (2018).
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