A quantum eigensolver framework for assessing solvent effects of an SN2 reaction
Abstract
We present a hybrid quantum-classical framework for molecular simulations that combines the variational quantum eigensolver (VQE) with projection-based embedding (PBE) and an implicit solvation treatment. Solvent effects are incorporated through the solvation model based on density (SMD), enabling the investigation of chemically relevant processes in condensed phase environments within a quantum computing workflow. The embedding strategy partitions the molecular system into active and environment subsystems, allowing correlated quantum simulations of the chemically important subsystem while retaining an efficient classical description of the surroundings. As a representative application, we compute the potential energy surface of a bimolecular nucleophilic substitution (SN2) reaction between the chloride ion and chloromethane in multiple solvents, demonstrating that quantum eigensolver methods can be extended beyond gas-phase models to include solvent effects relevant for reaction energetics.
Related
- Mamba Quantum Eigensolver (MQE): A Selective State Space Model for Scalable Ground State Simulations in Quantum Chemistry
- Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver
- Efficient measurement schemes for the Monte Carlo projective quantum eigensolver
- Mitigating Errors in Variational Quantum Eigensolver Calculations through Extended Random Phase Approximation
- Unified adiabatic and diabatic excited-state description via the ensemble-variational quantum eigensolver
BibTeX
@misc{niraghatam2026quantum,
title = {{A quantum eigensolver framework for assessing solvent effects of an SN2 reaction}},
author = {Madhava S. Niraghatam and Shubham D. Yadav and Sumanta K. Ghosh},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15008185/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008185/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - A quantum eigensolver framework for assessing solvent effects of an SN2 reaction
AU - Madhava S. Niraghatam
AU - Shubham D. Yadav
AU - Sumanta K. Ghosh
PY - 2026
DA - 2026/09/01
PB - ChemRxiv
DO - 10.26434/chemrxiv.15008185/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008185/v1
AB - We present a hybrid quantum-classical framework for molecular simulations that combines the variational quantum eigensolver (VQE) with projection-based embedding (PBE) and an implicit solvation treatment. Solvent effects are incorporated through the solvation model based on density (SMD), enabling the investigation of chemically relevant processes in condensed phase environments within a quantum computing workflow. The embedding strategy partitions the molecular system into active and environment subsystems, allowing correlated quantum simulations of the chemically important subsystem while retaining an efficient classical description of the surroundings. As a representative application, we compute the potential energy surface of a bimolecular nucleophilic substitution (SN2) reaction between the chloride ion and chloromethane in multiple solvents, demonstrating that quantum eigensolver methods can be extended beyond gas-phase models to include solvent effects relevant for reaction energetics.
ER -