ArticleThe journal of physical chemistry. B2025
Implicit Solvent Sample-Based Quantum Diagonalization.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Who cites it
9 citing papers in PubMed.
- Resource-Efficient Quantum Algorithms for Selected Hamiltonian Subspace Diagonalization.Journal of chemical theory and computation · 2026Article
- Quantum-Centric Alchemical Free Energy Calculations.Journal of chemical theory and computation · 2026Article
- Molecular Quantum Computations on a Protein.Journal of chemical theory and computation · 2026Article
- Selected Configuration Interaction Using Time-Evolved Population Statistics.Journal of chemical theory and computation · 2026Article
- Comparison Among Solvent Electrostatic Potentials and a Proposal for Improving the Polarizable Continuum Model.ACS omega · 2026Article
- Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges.Chemical reviews · 2025Review
- Article
- Implicit Solvent Models and Their Applications in Biophysics.Biomolecules · 2025Review
- Accurate quantum-centric simulations of intermolecular interactions.Communications physics · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.