Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals.

Nykänen, Anton; Miller, Aaron; Talarico, Walter; Knecht, Stefan; Kovyrshin, Arseny; Skogh, Mårten; Tornberg, Lars; Broo, Anders; Mensa, Stefano; Symons, Benjamin C B; Sahin, Emre; Crain, Jason; Tavernelli, Ivano; Pavosevic, Fabijan

Nykänen, Anton; Miller, Aaron; Talarico, Walter; Knecht, Stefan; Kovyrshin, Arseny; Skogh, Mårten; Tornberg, Lars; Broo, Anders; Mensa, Stefano; Symons, Benjamin C B; Sahin, Emre; Crain, Jason; Tavernelli, Ivano; Pavosevic, Fabijan.

Afiliação

Nykänen A; Algorithmiq Ltd., Kanavakatu 3C, Helsinki FI-00160, Finland.
Miller A; Algorithmiq Ltd., Kanavakatu 3C, Helsinki FI-00160, Finland.
Talarico W; School of Physics, Trinity College Dublin, College Green Dublin 2, Ireland.
Knecht S; Algorithmiq Ltd., Kanavakatu 3C, Helsinki FI-00160, Finland.
Kovyrshin A; Department of Applied Physics, QTF Centre of Excellence, Center for Quantum Engineering, Aalto University School of Science, Aalto FIN-00076, Finland.
Skogh M; Algorithmiq Ltd., Kanavakatu 3C, Helsinki FI-00160, Finland.
Tornberg L; ETH Zürich, Department of Chemistry and Applied Life Sciences Vladimir-Prelog-Weg 1-5/10, Zürich 8093, Switzerland.
Broo A; Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Pepparedsleden 1, Molndal SE-431 83, Sweden.
Mensa S; Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Pepparedsleden 1, Molndal SE-431 83, Sweden.
Symons BCB; Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Gothenburg 412 96, Sweden.
Sahin E; Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Pepparedsleden 1, Molndal SE-431 83, Sweden.
Crain J; Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Pepparedsleden 1, Molndal SE-431 83, Sweden.
Tavernelli I; The Hartree Centre, STFC, Sci-Tech Daresbury, Warrington WA4 4AD, U.K.
Pavosevic F; The Hartree Centre, STFC, Sci-Tech Daresbury, Warrington WA4 4AD, U.K.

J Chem Theory Comput ; 19(24): 9269-9277, 2023 Dec 26.

Article em En | MEDLINE | ID: mdl-38081802

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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