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Double‐pole approximation in time‐dependent density functional theory
Author(s) -
Appel H.,
Gross E. K. U.,
Burke K.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20964
Subject(s) - time dependent density functional theory , simple (philosophy) , spectrum (functional analysis) , density functional theory , physics , statistical physics , quantum mechanics , quantum electrodynamics , philosophy , epistemology
Abstract A simple approximate solution to the linear response equations of time‐dependent density functional theory (TDDFT) is given. This extends the single‐pole approximation (SPA) to two strongly coupled poles.The analysis provides both an illustration of how TDDFT works when strong exchange‐correlation effects are present and insight into such corrections.For example, interaction can cause a transition to vanish entirely from the optical spectrum. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006