In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

Molecular Physics

Volumn 111, Issue 22-23, 2013, Pages 3595-3607

  Doemer, Manuel ^a   Liberatore, Elisa ^a   Knaup, Jan M ^a,b   Tavernelli, Ivano ^a   Rothlisberger, Ursula ^a  

^a EPFL   (Switzerland)

^b UNIVERSITY OF BREMEN   (Germany)

Author keywords

Iterative Boltzmann inversion; Liquid water; Repulsive potentials; Self consistent charge density functional tight binding

Indexed keywords

BOLTZMANN INVERSION; DENSITY FUNCTIONAL TIGHT BINDING METHOD; DENSITY FUNCTIONALS; LIQUID WATER; PHYSICAL ENVIRONMENTS; RADIAL DISTRIBUTION FUNCTIONS; REPULSIVE POTENTIALS; SELF CONSISTENT CHARGES;

LIQUIDS;

ITERATIVE METHODS;

EID: 84889561209     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.842011     Document Type: Article

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