Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso

Computer Physics Communications

Volumn 185, Issue 12, 2014, Pages 3240-3249

  Karasiev, Valentin V ^a   Sjostrom, Travis ^b   Trickey, S B ^a  

^a University of Florida ^*  (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Ab initio molecular dynamics; Electronic structure; Exchange correlation free energy; Finite temperature orbital free density functional theory; Non interacting free energy

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; FREE ENERGY; LOCAL DENSITY APPROXIMATION;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; EXCHANGE CORRELATIONS; FINITE TEMPERATURES; GENERALIZED GRADIENT APPROXIMATIONS; GRADIENT APPROXIMATION; HIGH PERFORMANCE COMPUTERS; ORBITAL-FREE DENSITY FUNCTIONAL THEORY;

MOLECULAR DYNAMICS;

EID: 84908078173     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2014.08.023     Document Type: Article

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