New density functional for the calculation of second hyperpolarizabilities

Authors

  • Pau Besalú-Sala Universitat de Girona. Departament de Química i Institut de Química Computacional i Catàlisi
  • Pedro Salvador Universitat de Girona. Departament de Química i Institut de Química Computacional i Catàlisi
  • Eduard Matito Universitat del País Basc. Facultat de Química i Donostia International Physics Center
  • Josep M. Luis Universitat de Girona. Departament de Química i Institut de Química Computacional i Catàlisi

Keywords:

DFT, computational chemistry, hyperpolarizability.

Abstract

Computation of nonlinear optical properties by means of the density functional theory (DFT) is still a challenge. Although range-separated hybrid functionals display the best performance for the second hyperpolarizabilities (γ) to date, their errors are still dependent on the type of molecules studied. Our research group has developed a new strategy to optimally tune the range-separated hybrid LC-BLYP functional for each molecule, improving the accuracies in γ calculation. The average error of γ values obtained with our new functional, OTα-LC-BLYP, is reduced by half as compared to the most accurate functionals applied up to now.

Keywords: DFT, computational chemistry, hyperpolarizability.

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Author Biography

Eduard Matito, Universitat del País Basc. Facultat de Química i Donostia International Physics Center



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Issue

No. 19 (2020)

Section

Articles

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