Variational Quantum Eigensolver Boosted by Adiabatic Connection

0581634 - ÚFCH JH 2025 RIV US eng J - Journal Article
Matoušek, Mikuláš - Pernal, K. - Pavošević, F. - Veis, Libor
Variational Quantum Eigensolver Boosted by Adiabatic Connection.
Journal of Physical Chemistry A. Roč. 128, č. 3 (2024), s. 687-698. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GF23-04302L
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388955
Keywords : Algorithms * Mathematical methods * Wave function
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Open access
https://pubs.acs.org/doi/full/10.1021/acs.jpca.3c07590

In this work, we integrate the variational quantum eigensolver (VQE) with the adiabatic connection (AC) method for efficient simulations of chemical problems on near-term quantum computers. Orbital-optimized VQE methods are employed to capture the strong correlation within an active space, and classical AC corrections recover the dynamical correlation effects comprising electrons outside of the active space. On two challenging strongly correlated problems, namely, the dissociation of N2 and the electronic structure of the tetramethyleneethane biradical, we show that the combined VQE-AC approach enhances the performance of VQE dramatically. Moreover, since the AC corrections do not bring any additional requirements on quantum resources or measurements, they can actually boost the VQE algorithms. Our work paves the way toward quantum simulations of real-life problems on near-term quantum computers.
Permanent Link: https://hdl.handle.net/11104/0349742