First principles molecular dynamics without self-consistent field optimization

Journal of Chemical Physics

Volumn 140, Issue 4, 2014, Pages

  Souvatzis, Petros ^a   Niklasson, Anders M N ^b  

^a UPPSALA UNIVERSITY   (Sweden)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; FREE ENERGY; GROUND STATE; ITERATIVE METHODS; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

AB INITIO MOLECULAR DYNAMICS SIMULATION; BORN-OPPENHEIMER MOLECULAR DYNAMICS; BORN-OPPENHEIMER POTENTIAL ENERGY SURFACES; DYNAMICAL INSTABILITIES; ELECTRONIC GROUND STATE; FIRST PRINCIPLES MOLECULAR DYNAMICS; HYBRID DENSITY FUNCTIONAL THEORY; MOLECULAR TRAJECTORIES;

MOLECULAR DYNAMICS;

ETHANE; LITMOCIDIN; WATER;

CHEMISTRY; COMPARATIVE STUDY; ELECTRON; KINETICS; MOLECULAR DYNAMICS; QUANTUM THEORY; ROTATION; STREPTOMYCES; TEMPERATURE; VIBRATION;

ELECTRONS; ETHANE; KINETICS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; ROTATION; STREPTOMYCES; TEMPERATURE; VIBRATION; WATER;

EID: 84902193084     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4862907     Document Type: Article

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