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.

Algorithmiq Limited Kanavakatu 3C FI 00160 Helsinki Finland

Faculty of Mathematics and Physics Charles University 121 16 Prague Czech Republic

Institute of Physics Lodz University of Technology ul Wolczanska 217 221 93 005 Lodz Poland

J Heyrovský Institute of Physical Chemistry Academy of Sciences of the Czech Republic v v i Dolejškova 3 18223 Prague 8 Czech Republic

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