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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)140-145
Number of pages6
JournalChemical Physics Letters
Volume501
Issue number1-3
DOIs
Publication statusPublished - 6 Dec 2010

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Density functional theory
density functional theory
functionals
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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",
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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. / Nakano, Masayoshi; Minami, Takuya; Fukui, Hitoshi; Yoneda, Kyohei; Shigeta, Yasuteru; Kishi, Ryohei; Champagne, Benoît; Botek, Edith.

In: Chemical Physics Letters, Vol. 501, No. 1-3, 06.12.2010, p. 140-145.

Research output: Contribution to journalArticle

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

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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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M3 - Article

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JO - Chemical Physics Letters

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