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

density functional theory
projection
functionals
occupation
broken symmetry
orbitals
electrons

Citer ceci

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
Nakano, Masayoshi ; Minami, Takuya ; Fukui, Hitoshi ; Yoneda, Kyohei ; Shigeta, Yasuteru ; Kishi, Ryohei ; Champagne, Benoît ; Botek, Edith. / Approximate spin projected spin-unrestricted density functional theory method : Application to diradical character dependences of second hyperpolarizabilities. Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Editeur / Theodore E. Simos ; Theodore E. Simos ; George Maroulis ; Theodore E. Simos ; Theodore E. Simos. American institute of physics, 2015. p. 30-34 (AIP Conference Proceedings).
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title = "Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities",
abstract = "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.",
keywords = "density functional theory, diradical, open-shell, second hyperpolarizability, spin projection, spin unrestricted",
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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doi = "10.1063/1.4906627",
language = "English",
series = "AIP Conference Proceedings",
publisher = "American institute of physics",
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editor = "Simos, {Theodore E.} and Simos, {Theodore E.} and George Maroulis and Simos, {Theodore E.} and Simos, {Theodore E.}",
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Nakano, M, Minami, T, Fukui, H, Yoneda, K, Shigeta, Y, Kishi, R, Champagne, B & Botek, E 2015, Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities. Dans TE Simos, TE Simos, G Maroulis, TE Simos & TE Simos (eds), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010., 4906627, AIP Conference Proceedings, VOL. 1642, American institute of physics, p. 30-34, International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010, Psalidi, Kos, Grèce, 3/10/10. https://doi.org/10.1063/1.4906627

Approximate spin projected spin-unrestricted density functional theory method : Application to diradical character dependences of second hyperpolarizabilities. / Nakano, Masayoshi; Minami, Takuya; Fukui, Hitoshi; Yoneda, Kyohei; Shigeta, Yasuteru; Kishi, Ryohei; Champagne, Benoît; Botek, Edith.

Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Ed. / Theodore E. Simos; Theodore E. Simos; George Maroulis; Theodore E. Simos; Theodore E. Simos. American institute of physics, 2015. p. 30-34 4906627 (AIP Conference Proceedings; Vol 1642).

Résultats de recherche: Contribution dans un livre/un catalogue/un rapport/dans les actes d'une conférenceArticle dans les actes d'une conférence/un colloque

TY - GEN

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

T2 - Application to diradical character dependences of second hyperpolarizabilities

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 - 2015/1/1

Y1 - 2015/1/1

N2 - 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.

AB - 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.

KW - density functional theory

KW - diradical

KW - open-shell

KW - second hyperpolarizability

KW - spin projection

KW - spin unrestricted

UR - http://www.scopus.com/inward/record.url?scp=85063838158&partnerID=8YFLogxK

U2 - 10.1063/1.4906627

DO - 10.1063/1.4906627

M3 - Conference contribution

T3 - AIP Conference Proceedings

SP - 30

EP - 34

BT - Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010

A2 - Simos, Theodore E.

A2 - Simos, Theodore E.

A2 - Maroulis, George

A2 - Simos, Theodore E.

A2 - Simos, Theodore E.

PB - American institute of physics

ER -

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