Electron invariants and excited state structural analysis for electronic transitions within CIS, RPA, and TDDFT models

International Journal of Quantum Chemistry

Volumn 110, Issue 4, 2010, Pages 902-924

  Luzanov, A V ^a   Zhikol, O A ^b  

^a INSTITUTE FOR SINGLE CRYSTALS   (Ukraine)

^b Ukrainian American Laboratory of Computational Chemistry   (Ukraine)

Author keywords

Charge transfer; CI singles; Density functional theory; Excitation localization; Excited states; Spin flip CIS

Indexed keywords

AB INITIO; CI SINGLES; CONFIGURATION INTERACTIONS; CONJUGATED MOLECULES; DENSITY MATRIX; ELECTRON SPINS; ELECTRONIC TRANSITION; EXCITATION LOCALIZATION; LARGE SIZES; LOCALIZATION INDEX; NATURAL ORBITALS; ORGANIC BIRADICALS; PARTICLE DENSITIES; RANDOM PHASE APPROXIMATIONS; SEMI-EMPIRICAL; SPIN-FLIP; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

CHARGE TRANSFER; EXCITED STATES; ION EXCHANGE; MASS TRANSFER; SEMICONDUCTOR QUANTUM DOTS; SPIN DYNAMICS; STRUCTURAL ANALYSIS;

DENSITY FUNCTIONAL THEORY;

EID: 74549178106     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22041     Document Type: Article

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