Quantum-Classical Effective Fragment Potential Embedding for Condensed-Phase Quantum Chemistry
Abstract
Quantum simulation of chemistry in realistic environments is constrained by the orbital cost of explicit solvent, ions, and other surroundings. We present the quantum-classical effective fragment potential (Q-EFP) method, in which a chemically active region is treated with a quantum algorithm and the environment is represented by the effective fragment potential (EFP) in GAMESS. Coulomb and polarization potentials enter the active-region one-electron Hamiltonian, while EFP-EFP and short-range environment contributions are assembled classically. Statevector UCCSD/STO-3G benchmarks for LiH in a mixed water/methanol environment, H2O in a five-water environment, and BeH2 in an ammonium/nitrate environment differ from matched classical CCSD/EFP calculations by 0.03, 0.38, and 0.01 kcal/mol, respectively. The active calculations require 4 to 8 qubits, compared with estimated full-system counts of approximately 84 to 246 qubits, corresponding to register reductions of about 10-fold to 35-fold. These proof-of-concept results validate the embedded Hamiltonian and Q-GAMESS workflow while separating environmental size from quantum-register size. Q-EFP is complementary to real-space Q-EFMO fragmentation and virtual-orbital Q-FVO reduction, enabling a layered route to larger solvated systems.
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BibTeX
@misc{zahariev2026quantumclassical,
title = {{Quantum-Classical Effective Fragment Potential Embedding for Condensed-Phase Quantum Chemistry}},
author = {Federico Zahariev and Vassiliki-Alexandra Glezakou and Mark S. Gordon},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.19018},
eprint = {2609.19018},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.19018},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Quantum-Classical Effective Fragment Potential Embedding for Condensed-Phase Quantum Chemistry
AU - Federico Zahariev
AU - Vassiliki-Alexandra Glezakou
AU - Mark S. Gordon
PY - 2026
DA - 2026/09/01
PB - arXiv
DO - 10.48550/arxiv.2609.19018
UR - https://arxiv.org/abs/2609.19018
AB - Quantum simulation of chemistry in realistic environments is constrained by the orbital cost of explicit solvent, ions, and other surroundings. We present the quantum-classical effective fragment potential (Q-EFP) method, in which a chemically active region is treated with a quantum algorithm and the environment is represented by the effective fragment potential (EFP) in GAMESS. Coulomb and polarization potentials enter the active-region one-electron Hamiltonian, while EFP-EFP and short-range environment contributions are assembled classically. Statevector UCCSD/STO-3G benchmarks for LiH in a mixed water/methanol environment, H2O in a five-water environment, and BeH2 in an ammonium/nitrate environment differ from matched classical CCSD/EFP calculations by 0.03, 0.38, and 0.01 kcal/mol, respectively. The active calculations require 4 to 8 qubits, compared with estimated full-system counts of approximately 84 to 246 qubits, corresponding to register reductions of about 10-fold to 35-fold. These proof-of-concept results validate the embedded Hamiltonian and Q-GAMESS workflow while separating environmental size from quantum-register size. Q-EFP is complementary to real-space Q-EFMO fragmentation and virtual-orbital Q-FVO reduction, enabling a layered route to larger solvated systems.
ER -