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arXiv:2502.10189 · The Journal of Physical Chemistry B

Implicit Solvent Sample-Based Quantum Diagonalization

Danil S. Kaliakin, Akhil Shajan, Fangchun Liang, Kenneth M. Merz

Published May 16, 2025• 13 citations
arXivHTMLPDF

Abstract

The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is critical for biochemical and medical applications. However, all of the previous applications of the SQD method were shown for gas-phase simulations of the electronic structure. The present work aims to bridge this gap by introducing the integral equation formalism polarizable continuum model (IEF-PCM) of solvent into the SQD calculations. We perform SQD/cc-pVDZ IEF-PCM simulations of methanol, methylamine, ethanol, and water in aqueous solution using quantum hardware and compare our results to CASCI/cc-pVDZ IEF-PCM simulations. Our simulations on ibm_cleveland, ibm_kyiv, and ibm_marrakesh quantum devices are performed with 27, 30, 41, and 52 qubits demonstrating the scalability of SQD IEF-PCM simulations.

DOI
10.1021/acs.jpcb.5c01030

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