Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session B29: First-principles Modeling of Excited-State Phenomena in Materials II: Real-time TDDFT
11:15 AM–2:15 PM,
Monday, March 5, 2018
LACC Room: 406A
Sponsoring Units: DCOMP DMP DCP DCMP
Chair: Andre Schleife, University of Illinois at Urbana–Champaign
Abstract: B29.00009 : Electronic stopping power of metallic clusters in TDDFT
1:15 PM–1:27 PM
Irradiation damage in condensed matter is central to many technological fields: from nuclear energy production to medical physics. The interaction between an irradiating ion and a target material is characterized by the energy transfer between them, named the stopping power. Most of the energy transfer is mediated through the electron excitations of the target. This is the electronic stopping power that we aim at calculating from ab initio simulations here.
For this purpose, we developed a real time TDDFT approach based on MOLGW code, a DFT and Green’s function Gaussian basis open source project . This implementation has several appealing advantages: the ability to incorporate core electrons, the ease of using the modern hybrid functionals, and the flexibility of the basis set.
We calculated the stopping power of protons in lithium clusters and evaluated their ability to represent the solid. A great care was taken about the basis set convergence and about the effect of the impact parameter. These results were successfully compared to our earlier linear response results for the solid  and to the SRIM reference.
 F. Bruneval et al., Comput. Phys. Commun. 208, 149 (2016).
 A. Shukri, F. Bruneval and L. Reining, Phys. Rev. B 93, 035128 (2016).
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