{"doi":"10.1021/acs.jpcb.5c01030","title":"Implicit Solvent Sample-Based Quantum Diagonalization","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.","journal":"The Journal of Physical Chemistry B","year":2025,"id":516232,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":10,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9532,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2025-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1013584,"name":"Akhil Shajan","orcid":"0000-0001-8370-3382","position":1,"is_corresponding":false},{"id":1381578,"name":"Fangchun Liang","orcid":"0000-0002-5859-8231","position":2,"is_corresponding":false},{"id":12675,"name":"Kenneth M. Merz","orcid":"0000-0001-9139-5893","position":3,"is_corresponding":false},{"id":888158,"name":"Danil Kaliakin","orcid":"0000-0002-9354-8248","position":0,"is_corresponding":true}],"reference_count":75,"raw_metadata":null,"created_at":"2026-07-19T02:48:49.486328Z","pmid":"40377433","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}