Quantum mechanical/quantum mechanical methods. I. A divide and conquer strategy for solving the Schrödinger equation for large molecular systems using a composite density functional-semiempirical Hamiltonian

Journal of Chemical Physics

Volumn 113, Issue 14, 2000, Pages 5604-5613

  Gogonea, Valentin ^a   Westerhoff, Lance M ^a   Merz Jr , Kenneth M ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL REACTIONS; ELECTRONIC STRUCTURE; EXTRAPOLATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POLARIZATION; PROBABILITY DENSITY FUNCTION; WAVE EQUATIONS;

MOLECULAR MECHANICS; SCHRODINGER EQUATION; SEMIEMPIRICAL HAMITONIAN;

QUANTUM THEORY;

EID: 0034301415     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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