Issue 28, 2019

Partition of optical properties into orbital contributions

Abstract

Nonlinear optical properties (NLOPs) play a major role in photonics, electro-optics and optoelectronics, and other fields of modern optics. The design of new NLO molecules and materials has benefited from the development of computational tools to analyze the relationship between the electronic structure of molecules and their optical response. In this paper, we present a new means to analyze the response property through the partition of NLOPs in terms of orbital contributions (PNOC). This tool can be used to obtain a real-space representation of the NLOPs, providing a powerful visualization aid to connect the magnitude of the optical property with some parts of the molecule. Unlike other methods to analyze NLOPs, the PNOC decomposes the optical property into orbitals of the unperturbed system, furnishing this method with the ability to assess the performance of single- and multi-determinant electronic structure methods. PNOC can be also used to design small basis sets for an accurate description of large systems, saving a substantial amount of computer time for the calculation of optical properties.

Graphical abstract: Partition of optical properties into orbital contributions

Supplementary files

Article information

Article type
Paper
Submitted
10 May 2019
Accepted
14 Jun 2019
First published
20 Jun 2019

Phys. Chem. Chem. Phys., 2019,21, 15380-15391

Partition of optical properties into orbital contributions

S. P. Sitkiewicz, M. Rodríguez-Mayorga, J. M. Luis and E. Matito, Phys. Chem. Chem. Phys., 2019, 21, 15380 DOI: 10.1039/C9CP02662B

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