Convergence acceleration scheme for self-consistent orthogonal-basis-set electronic structure methods

Molecular Simulation

Volumn 29, Issue 4, 2003, Pages 269-286

  Areshkin, D A ^a   Shenderova, O A ^a   Schall, J D ^a   Brenner, D W ^a  

^a North Carolina State University   (United States)

Author keywords

Convergence acceleration scheme; HOMO LUMP gap; Newton Raphson algorithm; Self consistent orthogonal basis set electronic structure method

Indexed keywords

ALGORITHMS; CARRIER CONCENTRATION; COMPUTATIONAL METHODS; CONVERGENCE OF NUMERICAL METHODS; HYDROCARBONS;

CONVERGENCE ACCELERATION SCHEME; HOMO-LUMP GAP; NEWTON-RAPHSON ALGORITHMS; SELF-CONSISTENT ORTHOGONAL-BASIS-SET ELECTRONIC STRUCTURE METHOD;

ELECTRONIC STRUCTURE;

EID: 2442539674     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/0892702031000092197     Document Type: Article

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