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Charge‐Transfer Excitations and Time‐Dependent Density Functional Theory: Problems and Some Proposed Solutions
Author(s) -
Autschbach Jochen
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900268
Subject(s) - density functional theory , charge (physics) , time dependent density functional theory , transfer (computing) , range (aeronautics) , statistical physics , functional theory , graph theory , orbital free density functional theory , physics , chemical physics , quantum mechanics , materials science , computer science , mathematics , combinatorics , parallel computing , composite material
Innovative solutions: Approaches to overcome the difficulties in using time‐dependent density functional theory to treat charge‐transfer excitations are discussed. A brief description of the charge‐transfer problem is provided to illustrate its origins. The graph shows one way to decompose the inter‐electronic distance in range‐separated functionals.