Benchmarking of classical force fields by ab initio calculations of atomic clusters: Ti and Ni-Ti case

Computational and Theoretical Chemistry

Volumn 1021, Issue , 2013, Pages 101-108

  Verkhovtsev, Alexey V ^a,b   Sushko, Gennady B ^a   Yakubovich, Alexander V ^a,c   Solov'yov, Andrey V ^a  

^a FRANKFURT INSTITUTE FOR ADVANCED STUDIES   (Germany)

^b PETER THE GREAT ST PETERSBURG POLYTECHNIC UNIVERSITY   (Russian Federation)

^c IOFFE INSTITUTE   (Russian Federation)

Author keywords

Ab initio calculations; Density functional theory; Molecular dynamics; Nanoindentation; Nickel titanium compounds; Transition metal systems

Indexed keywords

EID: 84884977677     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.06.034     Document Type: Article

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