A nonorthogonal tight-binding total energy model for molecular simulations

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 319, Issue 5-6, 2003, Pages 523-529

  Zhao, Jijun ^a   Lu, Jian Ping ^a  

^a UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

Molecular simulations; Tight binding model

Indexed keywords

DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; MOLECULES;

ATOMIZATION ENERGIES; CARBON BASED MATERIALS; HIGHEST OCCUPIED MOLECULAR ORBITAL; LARGE SCALE SIMULATIONS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR SIMULATIONS; POTENTIAL PARAMETERS; TIGHT BINDING MODEL;

BINDING ENERGY;

FULLERENE; HYDROCARBON; INORGANIC COMPOUND; ORGANIC COMPOUND;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ENERGY; GEOMETRY; MATHEMATICAL ANALYSIS; MATHEMATICAL PARAMETERS; MODEL; MOLECULAR INTERACTION; RELIABILITY;

EID: 0348162703     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2003.10.069     Document Type: Article

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