Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer-Reference-Cited by-同舟云学术

Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer

Published:2023 Issue:9 Volume:14 Page:2405-2418
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Asthana Ayush¹²^ORCID,Kumar Ashutosh³^ORCID,Abraham Vibin⁴,Grimsley Harper¹²,Zhang Yu³,Cincio Lukasz³,Tretiak Sergei³⁵^ORCID,Dub Pavel A.⁶^ORCID,Economou Sophia E.⁷²,Barnes Edwin⁷²,Mayhall Nicholas J.¹²^ORCID

Affiliation:

1. Department of Chemistry, Virginia Tech, Blacksburg, 24061, VA, USA

2. Virginia Tech Center for Quantum Information Science and Engineering, Blacksburg, 24061, VA, USA

3. Theoretical Division, Los Alamos National Laboratory, Los Alamos, 87545, NM, USA

4. Department of Chemistry, University of Michigan, Ann Arbor, 48109, MI, USA

5. Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, 87545, NM, USA

6. Chemistry Division, Los Alamos National Laboratory, Los Alamos, 87545, NM, USA

7. Department of Physics, Virginia Tech, Blacksburg, 24061, VA, USA

Abstract

We present a new hybrid quantum algorithm to estimate molecular excited and charged states on near-term quantum computers following any VQE-based ground state estimation.

Funder

National Science Foundation

Laboratory Directed Research and Development

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC05371C

Reference102 articles.

1. J.Tilly , H.Chen , S.Cao , D.Picozzi , K.Setia , Y.Li , E.Grant , L.Wossnig , I.Rungger and G. H.Booth , et al., The variational quantum eigensolver: a review of methods and best practices , arXiv , 2021 , preprint, arXiv:2111.05176

2. Quantum computational chemistry

3. Variational quantum algorithms

4. A variational eigenvalue solver on a photonic quantum processor

Cited by 27 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Ab initio extended Hubbard model of short polyenes for efficient quantum computing;The Journal of Chemical Physics;2024-08-28

2. Reduced Density Matrix Formulation of Quantum Linear Response;Journal of Chemical Theory and Computation;2024-08-06

3. Nonadiabatic Molecular Dynamics with Fermionic Subspace-Expansion Algorithms on Quantum Computers;Journal of Chemical Theory and Computation;2024-07-05

4. Toward Accurate Calculation of Excitation Energies on Quantum Computers with ΔADAPT-VQE: A Case Study of BODIPY Derivatives;The Journal of Physical Chemistry Letters;2024-07-02

5. Quantum computing and chemistry;Cell Reports Physical Science;2024-07