Simulating Chemistry on Bosonic Quantum Devices

Rishab Dutta¹, Delmar G A Cabral¹, Ningyi Lyu¹, Nam P Vu^{1

2}, Yuchen Wang³, Brandon Allen¹, Xiaohan Dan¹, Rodrigo G Cortiñas^{4

5}, Pouya Khazaei⁶, Max Schäfer^{4

5}, Alejandro C C D Albornoz^{4

5}, Scott E Smart⁷, Scott Nie⁷, Michel H Devoret^{4

5}, David A Mazziotti⁸, Prineha Narang⁷, Chen Wang⁹, James D Whitfield¹⁰, Angela K Wilson¹¹, Heidi P Hendrickson², Daniel A Lidar¹², Francisco Pérez-Bernal^{13

14}, Lea F Santos¹⁵, Sabre Kais³, Eitan Geva⁶, Victor S Batista^{1

5}

Affiliations

¹ Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.
² Department of Chemistry, Lafayette College, Easton, Pennsylvania 18042, United States.
³ Department of Chemistry, Department of Physics, and Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, United States.
⁴ Department of Applied Physics and Department of Physics, Yale University, New Haven, Connecticut 06520, United States.
⁵ Yale Quantum Institute, Yale University, New Haven, Connecticut 06511, United States.
⁶ Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.
⁷ Division of Physical Sciences, College of Letters and Science and Department of Electrical and Computer Engineering, University of California, Los Angeles, Los Angeles, California 90095, United States.
⁸ Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, United States.
⁹ Department of Physics, University of Massachusetts - Amherst, Amherst, Massachusetts 01003, United States.
¹⁰ Department of Physics and Astronomy, Dartmouth College, Hanover, New Hampshire 01003, United States.
¹¹ Department of Chemistry, Michigan State University, East Lansing, Michigan 48864, United States.
¹² Department of Electrical & Computer Engineering, Department of Chemistry, Department of Physics & Astronomy, and Center for Quantum Information Science & Technology, University of Southern California, Los Angeles, California 90089, United States.
¹³ Departamento de Ciencias Integradas y Centro de Estudios Avanzados en Física, Matemáticas y Computación, Universidad de Huelva, Huelva 21071, Spain.
¹⁴ Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, Granada 18071, Spain.
¹⁵ Department of Physics, University of Connecticut, Storrs, Connecticut 06269, United States.

PMID: 39068594
DOI: 10.1021/acs.jctc.4c00544

Review

Simulating Chemistry on Bosonic Quantum Devices

Rishab Dutta et al. J Chem Theory Comput. 2024.

. 2024 Aug 13;20(15):6426-6441.

doi: 10.1021/acs.jctc.4c00544. Epub 2024 Jul 28.

Authors

Affiliations

¹ Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.
² Department of Chemistry, Lafayette College, Easton, Pennsylvania 18042, United States.
³ Department of Chemistry, Department of Physics, and Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, United States.
⁴ Department of Applied Physics and Department of Physics, Yale University, New Haven, Connecticut 06520, United States.
⁵ Yale Quantum Institute, Yale University, New Haven, Connecticut 06511, United States.
⁶ Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.
⁷ Division of Physical Sciences, College of Letters and Science and Department of Electrical and Computer Engineering, University of California, Los Angeles, Los Angeles, California 90095, United States.
⁸ Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, United States.
⁹ Department of Physics, University of Massachusetts - Amherst, Amherst, Massachusetts 01003, United States.
¹⁰ Department of Physics and Astronomy, Dartmouth College, Hanover, New Hampshire 01003, United States.
¹¹ Department of Chemistry, Michigan State University, East Lansing, Michigan 48864, United States.
¹² Department of Electrical & Computer Engineering, Department of Chemistry, Department of Physics & Astronomy, and Center for Quantum Information Science & Technology, University of Southern California, Los Angeles, California 90089, United States.
¹³ Departamento de Ciencias Integradas y Centro de Estudios Avanzados en Física, Matemáticas y Computación, Universidad de Huelva, Huelva 21071, Spain.
¹⁴ Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, Granada 18071, Spain.
¹⁵ Department of Physics, University of Connecticut, Storrs, Connecticut 06269, United States.

PMID: 39068594
DOI: 10.1021/acs.jctc.4c00544

Abstract

Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum simulator. The simulation of chemical structure and dynamics can then be achieved by representing or mapping the system Hamiltonians in terms of bosonic operators. In this Perspective, we review recent progress and future potential of using bosonic quantum devices for addressing a wide range of challenging chemical problems, including the calculation of molecular vibronic spectra, the simulation of gas-phase and solution-phase adiabatic and nonadiabatic chemical dynamics, the efficient solution of molecular graph theory problems, and the calculations of electronic structure.

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Simulating Chemistry on Bosonic Quantum Devices

Affiliations

Simulating Chemistry on Bosonic Quantum Devices

Authors

Affiliations

Abstract

Publication types