Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Yasuteru Shigeta, Ryohei Kishi, Benoît Champagne, Edith Botek

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Résumé

We develop a novel method for the calculation and the analysis of the one-electron reduced densities in open-shell molecular systems using the natural orbitals and approximate spin projected occupation numbers obtained from broken symmetry (BS), i.e., spin-unrestricted (U), density functional theory (DFT) calculations. The performance of this approximate spin projection (ASP) scheme is examined for the diradical character dependence of the second hyperpolarizability (γ) using several exchange-correlation functionals, i.e., hybrid and long-range corrected UDFT schemes. It is found that the ASP-LC-UBLYP method with a range separating parameter μ = 0.47 reproduces semi-quantitatively the strongly-correlated [UCCSD(T)] result for p-quinodimethane, i.e., the γ variation as a function of the diradical character.

langue originaleAnglais
titreProceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
rédacteurs en chefTheodore E. Simos, Theodore E. Simos, George Maroulis, Theodore E. Simos, Theodore E. Simos
EditeurAmerican institute of physics
Pages30-34
Nombre de pages5
ISBN (Electronique)9780735412828
Les DOIs
étatPublié - 1 janv. 2015
EvénementInternational Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 - Psalidi, Kos, Grèce
Durée: 3 oct. 20108 oct. 2010

Série de publications

NomAIP Conference Proceedings
Volume1642
ISSN (imprimé)0094-243X
ISSN (Electronique)1551-7616

Une conférence

Une conférenceInternational Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
PaysGrèce
La villePsalidi, Kos
période3/10/108/10/10

    Empreinte digitale

Contient cette citation

Nakano, M., Minami, T., Fukui, H., Yoneda, K., Shigeta, Y., Kishi, R., ... Botek, E. (2015). Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities. Dans T. E. Simos, T. E. Simos, G. Maroulis, T. E. Simos, & T. E. Simos (eds.), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 (p. 30-34). [4906627] (AIP Conference Proceedings; Vol 1642). American institute of physics. https://doi.org/10.1063/1.4906627