Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

TitleTime-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
Publication TypePalaiseau Article
Author Address

Andrade, X (Reprint Author), UPV EHU, Fac Ciencias Quim, Dept Fis Mat, Ctr Mixto CSIC, E-20018 San Sebastian, Spain. UPV EHU, Fac Ciencias Quim, Dept Fis Mat, Ctr Mixto CSIC, E-20018 San Sebastian, Spain. European Theoret Spect Facil, E-20018 San Sebastian, Spain. CEA, CNRS, Ecole Polytech, Solides Irradies Lab, F-91128 Palaiseau, France. Univ Coimbra, Dept Fis, Ctr Fis Computac, P-3004516 Coimbra, Portugal.

DOI10.1063/1.2733666
Andrade, X, Botti, S, Marques, M, Rubio, A
Year of Publication2007
JournalJOURNAL OF CHEMICAL PHYSICS
Volume126
URLhttp://dx.doi.org/10.1063/1.2733666
Keywordspaper
Abstract

The authors present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency-dependent Sternheimer equation, within the formalism of time-dependent density functional theory, and allows the calculation of the response both in resonance and out of resonance. Furthermore, the excellent scaling with the number of atoms opens the way to the investigation of response properties of very large molecular systems. To demonstrate the capabilities of this method, they implemented it in a real-space (basis-set-free) code and applied it to benchmark molecules, namely, CO, H2O, and para-nitroaniline. Their results are in agreement with experimental and previous theoretical studies and fully validate their approach. (c) 2007 American Institute of Physics.

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