Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

Journal of Chemical Physics

Volumn 133, Issue 24, 2010, Pages

  Oberhofer, Harald ^a   Blumberger, Jochen ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

A-PLANE; BASIS SETS; BENDING MOTION; COUPLING MATRIX ELEMENT; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; DIABATIC; ELECTRON TRANSFER RATES; ELECTRON-TRANSFER REACTIONS; ELECTRONIC COUPLING; ELECTRONIC COUPLING MATRIX ELEMENTS; EXACT EXCHANGE; EXTENDED SYSTEMS; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; HIGH-LEVEL AB INITIO CALCULATIONS; INTEGRATION SCHEME; INTERMOLECULAR ELECTRON TRANSFER; INTRA-MOLECULAR ELECTRON TRANSFER; MINIMUM-ENERGY STRUCTURES; MOLECULAR DYNAMICS TRAJECTORIES; MULLIKEN-HUSH THEORY; ORDER OF MAGNITUDE; QUANTUM MECHANICAL LEVELS; SMALL SYSTEMS; TETRATHIAFULVALENES; THERMAL AVERAGES; THERMAL FLUCTUATIONS;

ELASTIC WAVES; ELECTRON TRANSITIONS; MOLECULAR DYNAMICS; QUANTUM THEORY; REACTION KINETICS; TERNARY SYSTEMS;

DENSITY FUNCTIONAL THEORY;

EID: 78650880655     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3507878     Document Type: Article

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