Toward Accurate Post-Born–Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals-Reference-Cited by-同舟云学术

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

Published:2023-12-11 Issue:24 Volume:19 Page:9269-9277
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nykänen Anton¹,Miller Aaron¹²,Talarico Walter¹³^ORCID,Knecht Stefan¹⁴,Kovyrshin Arseny⁵^ORCID,Skogh Mårten⁵⁶,Tornberg Lars⁵,Broo Anders⁵,Mensa Stefano⁷,Symons Benjamin C. B.⁷,Sahin Emre⁷,Crain Jason⁸⁹^ORCID,Tavernelli Ivano¹⁰^ORCID,Pavošević Fabijan¹^ORCID

Affiliation:

1. Algorithmiq Ltd., Kanavakatu 3C, Helsinki FI-00160, Finland

2. School of Physics, Trinity College Dublin, College Green Dublin 2, Ireland

3. Department of Applied Physics, QTF Centre of Excellence, Center for Quantum Engineering, Aalto University School of Science, Aalto FIN-00076, Finland

4. ETH Zürich, Department of Chemistry and Applied Life Sciences Vladimir-Prelog-Weg 1-5/10, Zürich 8093, Switzerland

5. Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Pepparedsleden 1, Molndal SE-431 83, Sweden

6. Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Gothenburg 412 96, Sweden

7. The Hartree Centre, STFC, Sci-Tech Daresbury, Warrington WA4 4AD, U.K.

8. IBM Research Europe, Hartree Centre STFC Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, U.K.

9. Department of Biochemistry, University of Oxford, Oxford OX1 3QU, U.K.

10. IBM Quantum, IBM Research─Zürich, Rüschlikon 8803, Switzerland

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Wallenberg Center for Quantum Technology, Chalmers University of Technology

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01091

Reference74 articles.

1. Hydrogen Tunneling in Enzyme Reactions

2. On the Quantum Nature of the Shared Proton in Hydrogen Bonds

3. Theory of Coupled Electron and Proton Transfer Reactions

4. Proton-Coupled Electron Transfer

5. Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect