Introducing PROFESS: A new program for orbital-free density functional theory calculations

Computer Physics Communications

Volumn 179, Issue 11, 2008, Pages 839-854

  Ho, Gregory S ^a   Lignères, Vincent L ^a   Carter, Emily A ^a,b  

^a PRINCETON UNIVERSITY   (United States)

^b Princeton University   (United States)

Author keywords

Electronic structure; Optimization; Orbital free density functional theory; Periodic boundary conditions

Indexed keywords

ALUMINA; BOUNDARY CONDITIONS; BOUNDARY VALUE PROBLEMS; CARRIER CONCENTRATION; CODES (SYMBOLS); COMPUTER PROGRAMMING LANGUAGES; COMPUTER SOFTWARE; CORROSION PREVENTION; ELECTROLYSIS; ELECTRON DENSITY MEASUREMENT; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; FORTRAN (PROGRAMMING LANGUAGE); IONS; KINETIC ENERGY; MAGNESIUM; MECHANICS; PERIODIC STRUCTURES; PROBABILITY DENSITY FUNCTION; PROBLEM ORIENTED LANGUAGES; PROGRAM PROCESSORS; QUADRATIC PROGRAMMING; QUANTUM THEORY; SEMICONDUCTING SILICON COMPOUNDS; SILICON; SOLAR CONCENTRATORS; STRUCTURAL OPTIMIZATION; TEST FACILITIES; VECTORS;

CATALOGUE IDENTIFIERS; CELL LATTICES; CONDENSED MATTERS; CURRENT STATES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISTRIBUTED PROGRAMS; ELECTRON DENSITIES; ELECTRONIC ENERGIES; ENERGY FUNCTIONALS; EXTERNAL-; FIRST PRINCIPLES; FORTRAN 90; FUNCTIONALS; IRELAND; KINETIC; LARGE-SCALE; LINEAR SCALING; MAIN GROUP METALS; MAIN GROUPS; OPERATING SYSTEMS; OPTERON; ORBITAL-FREE DENSITY FUNCTIONAL THEORY; PERIODIC BOUNDARY CONDITIONS; PROGRAMMING LANGUAGES; PSEUDOPOTENTIALS; QUANTUM MECHANICS; RELIABLE; RUNNING TIMES; SCALING; SEMI-CONDUCTORS; SINGLE PROCESSORS; SOLUTION METHODS; SYSTEM SIZES; TEST DATUM; TEST EXAMPLES;

DENSITY FUNCTIONAL THEORY;

EID: 54049095863     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2008.07.002     Document Type: Article

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