Analytical Formulation of the Second-Order Derivative of Energy for the Orbital-Optimized Variational Quantum Eigensolver: Application to Polarizability.

Nakagawa, Yuya O; Chen, Jiabao; Sudo, Shotaro; Ohnishi, Yu-Ya; Mizukami, Wataru

Nakagawa, Yuya O; Chen, Jiabao; Sudo, Shotaro; Ohnishi, Yu-Ya; Mizukami, Wataru.

Afiliação

Nakagawa YO; QunaSys Inc., Aqua Hakusan Building 9F, 1-13-7 Hakusan, Bunkyo, Tokyo 113-0001, Japan.
Chen J; QunaSys Inc., Aqua Hakusan Building 9F, 1-13-7 Hakusan, Bunkyo, Tokyo 113-0001, Japan.
Sudo S; Materials Informatics Initiative, RD Technology and Digital Transformation Center, JSR Corporation, 3-103-9, Tonomachi, Kawasaki-ku, Kawasaki, Kanagawa 210-0821, Japan.
Ohnishi YY; Materials Informatics Initiative, RD Technology and Digital Transformation Center, JSR Corporation, 3-103-9, Tonomachi, Kawasaki-ku, Kawasaki, Kanagawa 210-0821, Japan.
Mizukami W; JST, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan.

J Chem Theory Comput ; 19(7): 1998-2009, 2023 Apr 11.

Article em En | MEDLINE | ID: mdl-36975107

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article