Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

Computer Physics Communications

Volumn 181, Issue 12, 2010, Pages 2208-2209

  Hung, Linda ^a   Huang, Chen ^a   Shin, Ilgyou ^a   Ho, Gregory S ^a   Lignères, Vincent L ^a   Carter, Emily A ^a  

^a Princeton University   (United States)

Author keywords

Electronic structure; Optimization; Orbital free density functional theory

Indexed keywords

ATOMIC SCALE; CELL DIMENSIONS; CELL LATTICES; ELECTRON DENSITIES; ELECTRON IONS; FIRST-PRINCIPLES; FUNCTIONALS; GROUND-STATE ENERGIES; INPUT FILES; LINEAR SCALING; MATERIAL GEOMETRY; MESOSCALE; MODEL MATERIALS; ORBITAL-FREE DENSITY FUNCTIONAL THEORY; ORBITALS; PSEUDOPOTENTIALS; QUANTUM MECHANICS;

CARRIER CONCENTRATION; ELECTRON DENSITY MEASUREMENT; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; IONS; QUANTUM THEORY; STRUCTURAL OPTIMIZATION;

DENSITY FUNCTIONAL THEORY;

EID: 77957913445     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2010.09.001     Document Type: Article

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