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Static and dynamic first hyperpolarizabilities from time‐dependent auxiliary density perturbation theory
Author(s) -
CarmonaEspíndola Javier,
FloresMoreno Roberto,
Köster Andreas M.
Publication year - 2012
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.24082
Subject(s) - perturbation theory (quantum mechanics) , perturbation (astronomy) , quadratic equation , density functional theory , dynamic equation , physics , mathematics , statistical physics , quantum mechanics , nonlinear system , geometry
A new approach for the calculation of static and dynamic hyperpolarizabilities in the framework of auxiliary density perturbation theory is derived. It takes advantage of the Wigner's 2 n +1 rule. As a byproduct dynamic quadratic response equations are obtained. Even though the final equations are similar to other approaches they present subtle differences due to their rooting in auxiliary density functional theory. The numerical stability and accuracy of the new approach is validated with respect to other theoretical and experimental results. © 2012 Wiley Periodicals, Inc.