Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

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

doi:10.1016/j.cplett.2010.10.057

Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

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

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

To demonstrate the performance of a novel approximate spin-projected (ASP) spin-unrestricted density functional theory (UDFT) method, we examine the diradical character dependences of the static polarizability (α) and second hyperpolarizability (γ) of a model open-shell singlet molecule, p-quinodimethane (PQM), using several hybrid and long-range corrected (LC) exchange-correlation functionals. The ASP-LC-UBLYP method with a range-separating parameter μ = 0.47 is found to reproduce semi-quantitatively the diradical character dependences of α and γ of the PQM model calculated using the strongly-correlated UCCSD(T) method.

Original language	English
Pages (from-to)	140-145
Number of pages	6
Journal	Chemical Physics Letters
Volume	501
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.10.057
Publication status	Published - 6 Dec 2010

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Nakano, M., Minami, T., Fukui, H., Yoneda, K., Shigeta, Y., Kishi, R., Champagne, B., & Botek, E. (2010). Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models. Chemical Physics Letters, 501(1-3), 140-145. https://doi.org/10.1016/j.cplett.2010.10.057

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title = "Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models",

abstract = "To demonstrate the performance of a novel approximate spin-projected (ASP) spin-unrestricted density functional theory (UDFT) method, we examine the diradical character dependences of the static polarizability (α) and second hyperpolarizability (γ) of a model open-shell singlet molecule, p-quinodimethane (PQM), using several hybrid and long-range corrected (LC) exchange-correlation functionals. The ASP-LC-UBLYP method with a range-separating parameter μ = 0.47 is found to reproduce semi-quantitatively the diradical character dependences of α and γ of the PQM model calculated using the strongly-correlated UCCSD(T) method.",

author = "Masayoshi Nakano and Takuya Minami and Hitoshi Fukui and Kyohei Yoneda and Yasuteru Shigeta and Ryohei Kishi and Beno{\^i}t Champagne and Edith Botek",

year = "2010",

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doi = "10.1016/j.cplett.2010.10.057",

language = "English",

volume = "501",

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journal = "Chemical Physics Letters",

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Nakano, M, Minami, T, Fukui, H, Yoneda, K, Shigeta, Y, Kishi, R, Champagne, B & Botek, E 2010, 'Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models', Chemical Physics Letters, vol. 501, no. 1-3, pp. 140-145. https://doi.org/10.1016/j.cplett.2010.10.057

Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models. / Nakano, Masayoshi; Minami, Takuya; Fukui, Hitoshi et al.
In: Chemical Physics Letters, Vol. 501, No. 1-3, 06.12.2010, p. 140-145.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Approximate spin-projected spin-unrestricted density functional theory method

T2 - Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

AU - Nakano, Masayoshi

AU - Minami, Takuya

AU - Fukui, Hitoshi

AU - Yoneda, Kyohei

AU - Shigeta, Yasuteru

AU - Kishi, Ryohei

AU - Champagne, Benoît

AU - Botek, Edith

PY - 2010/12/6

Y1 - 2010/12/6

N2 - To demonstrate the performance of a novel approximate spin-projected (ASP) spin-unrestricted density functional theory (UDFT) method, we examine the diradical character dependences of the static polarizability (α) and second hyperpolarizability (γ) of a model open-shell singlet molecule, p-quinodimethane (PQM), using several hybrid and long-range corrected (LC) exchange-correlation functionals. The ASP-LC-UBLYP method with a range-separating parameter μ = 0.47 is found to reproduce semi-quantitatively the diradical character dependences of α and γ of the PQM model calculated using the strongly-correlated UCCSD(T) method.

AB - To demonstrate the performance of a novel approximate spin-projected (ASP) spin-unrestricted density functional theory (UDFT) method, we examine the diradical character dependences of the static polarizability (α) and second hyperpolarizability (γ) of a model open-shell singlet molecule, p-quinodimethane (PQM), using several hybrid and long-range corrected (LC) exchange-correlation functionals. The ASP-LC-UBLYP method with a range-separating parameter μ = 0.47 is found to reproduce semi-quantitatively the diradical character dependences of α and γ of the PQM model calculated using the strongly-correlated UCCSD(T) method.

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VL - 501

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Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

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