Open AccessLarge-Scale, GPU-Enhanced DFTB Approaches for Probing Multi-Component Alloys
Author(s) -
Bryan M. Wong
Publication year - 2021
Publication title -
osti oai (u.s. department of energy office of scientific and technical information)
Language(s) - Uncategorized
Resource type - Reports
DOI - 10.2172/1818368
Subject(s) - component (thermodynamics) , computer science , quantum , ab initio , molecular dynamics , tight binding , computational science , scale (ratio) , statistical physics , electronic structure , physics , computational chemistry , chemistry , quantum mechanics
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