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

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  • Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
Author
Xavier Andrade
Silvana Botti
M Marques
Angel Rubio
Keywords
paper
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.

Year of Publication
2007
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume
126
Date Published
MAY 14
URL
http://dx.doi.org/10.1063/1.2733666
DOI
10.1063/1.2733666
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