2007/01/31 by Xavier Andrade, Silvana Botti, Miguel A. L. Marques +2 · 3 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Nonlinear Optical Materials Research #Synthesis and Properties of Aromatic Compounds #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.2733666
9 pages, 4 figures
arxiv created 2007/04/04 · openalex publication_date 2007/05/10 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.