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Title: Calculating electronic stopping power in materials from first principles

Abstract

From the early models of electronic stopping power to the current first principles simulations, the techniques evolved to increase the range of validity and to reduce empiricism. Thanks to a combination of theoretical advances provided by Time Dependent Density Functional Theory and the development of numerical codes, it is currently possible to predict electronic stopping power for realistic materials by performing direct simulations of the electron excitation processes beyond linear response, and including electronic band structure effects. Electronic stopping power is an important quantity used to predict and understand the effects of particle radiation in matter. First principles calculations of electronic stopping power can be applied to any atomistic system, solids, liquids and alloys. This review aims here to help graduate level students and researchers immerse themselves into state-of-the-art techniques to computationally model and calculate electronic stopping power.

Authors:
 [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1497296
Report Number(s):
[LLNL-JRNL-749257]
[Journal ID: ISSN 0927-0256; 900294]
Grant/Contract Number:  
[AC52-07NA27344]
Resource Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
[ Journal Volume: 150]; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; electronic stopping power; first principles; time dependent density functional theory; radiation effects

Citation Formats

Correa, Alfredo A. Calculating electronic stopping power in materials from first principles. United States: N. p., 2018. Web. doi:10.1016/j.commatsci.2018.03.064.
Correa, Alfredo A. Calculating electronic stopping power in materials from first principles. United States. doi:10.1016/j.commatsci.2018.03.064.
Correa, Alfredo A. Fri . "Calculating electronic stopping power in materials from first principles". United States. doi:10.1016/j.commatsci.2018.03.064. https://www.osti.gov/servlets/purl/1497296.
@article{osti_1497296,
title = {Calculating electronic stopping power in materials from first principles},
author = {Correa, Alfredo A.},
abstractNote = {From the early models of electronic stopping power to the current first principles simulations, the techniques evolved to increase the range of validity and to reduce empiricism. Thanks to a combination of theoretical advances provided by Time Dependent Density Functional Theory and the development of numerical codes, it is currently possible to predict electronic stopping power for realistic materials by performing direct simulations of the electron excitation processes beyond linear response, and including electronic band structure effects. Electronic stopping power is an important quantity used to predict and understand the effects of particle radiation in matter. First principles calculations of electronic stopping power can be applied to any atomistic system, solids, liquids and alloys. This review aims here to help graduate level students and researchers immerse themselves into state-of-the-art techniques to computationally model and calculate electronic stopping power.},
doi = {10.1016/j.commatsci.2018.03.064},
journal = {Computational Materials Science},
number = ,
volume = [150],
place = {United States},
year = {2018},
month = {4}
}

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