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physics.chem-ph2025
Quantum-Centric Alchemical Free Energy Calculations
Milana Bazayeva, Zhen Li, Danil Kaliakin +4
In the present work, we present a hybrid quantum-classical workflow aimed at improving the accuracy of alchemical free energy (AFE) predictions by incorporating configuration inter…
quant-ph2025
Implicit solvent sample-based quantum diagonalization
Danil Kaliakin, Akhil Shajan, Fangchun Liang +1
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…