From periodic DFT calculations to classical molecular dynamics simulations

Computational Materials Science

Volumn 35, Issue 3, 2006, Pages 183-186

  Hernández, N Cruz ^a   Sanz, J F ^a  

^a UNIVERSITY OF SEVILLE   (Spain)

Author keywords

Density functional theory; Molecular dynamics; Pair potentials; TiN rock salt structure

Indexed keywords

BOUNDARY CONDITIONS; COMPUTER SIMULATION; ESTIMATION; PROBABILITY DENSITY FUNCTION; TITANIUM NITRIDE;

DENSITY FUNCTIONAL THEORY (DFT); INTERACTION ENERGY; PAIR POTENTIALS; TIN ROCK-SALT STRUCTURE;

MOLECULAR DYNAMICS;

EID: 28444445547     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.09.052     Document Type: Conference Paper

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