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Frequency dependent nonlinear optical properties of molecules: Formulation and implementation in the HONDO program
Author(s) -
Karna S. P.,
Dupuis M.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120409
Subject(s) - nonlinear system , perturbation (astronomy) , perturbation theory (quantum mechanics) , third order , electric field , nonlinear optical , order (exchange) , field (mathematics) , statistical physics , physics , classical mechanics , mathematics , quantum mechanics , pure mathematics , philosophy , theology , finance , economics
This article summarizes the detailed equations for the time‐dependent Hartree–Fock treatment of nonlinear properties for perturbations made up of a static electric field and an oscillating field. Explicit expressions for all nonlinear processes up to third order are obtained in terms of the density matrices at the same order. For processes at second and third order in perturbation, expressions in terms of lower order quantities are also obtained by applying the (2 n + 1) theorem of perturbation theory. The corresponding computer implementation in the HONDO program is described.