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ChemPhysChem

Volumn 6, Issue 4, 2005, Pages 655-662

Dynamic evolution of Kohn-Sham electron density in the real-time domain with finite basis expansion

(2) Hu, Anguang a Woo, Tom K a

a UNIVERSITY OF WESTERN ONTARIO (Canada)

Author keywords

Calculations; Computer chemistry; Density functional; Dielectric properties; Electron transport; Molecular electronics

Indexed keywords

CALCULATIONS; CARRIER CONCENTRATION; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DIELECTRIC PROPERTIES; ELECTRIC FIELDS; ELECTRON DENSITY MEASUREMENT; ELECTRON TRANSPORT PROPERTIES; MOLECULAR ELECTRONICS; MOLECULAR ORBITALS; MOLECULES;

CHEBYSHEV INTERPOLATION; COMPUTER CHEMISTRY; DENSITY FUNCTIONALS; DYNAMIC POLARIZABILITIES; ELECTRON TRANSPORT; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; TIME DEPENDENT DENSITY FUNCTIONAL THEORY CALCULATIONS;

TIME DOMAIN ANALYSIS;

EID: 17744363094 PISSN: 14394235 EISSN: None Source Type: Journal
DOI: 10.1002/cphc.200400381 Document Type: Article

Times cited : (3)

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