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Quantum-Centric Geometry Optimization with Wave-Function-Based Embedding
Danil Kaliakin, Akhil Shajan, Fangchun Liang +2
The EWF-(FCI,SQD) method, a wave-function-based embedding approach combining full configuration interaction (FCI) and sample-based quantum diagonalization (SQD), is a promising new…
Quantum Computations on Fusion Blanket Molten Salts
Susanta Das, Thiago J. Pinheiro Dos Santos, Subhamoy Bhowmik +14
Molten salts such as FLiBe (2LiF--BeF) are leading blanket materials for breeding and recovering tritium in fusion reactors. Predicting tritium speciation requires accurate ele…
Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
Kenneth M. Merz, Akhil Shajan, Danil Kaliakin +21
We develop a workflow decomposing a molecule into fragments via quantum embedding and simulating them with a heterogeneous quantum-classical (HQC) method. We sample fragment electr…
Protein-Ligand Free Energy Perturbation on Quantum Hardware
Zhen Li, Milana Bazayeva, Thaddeus Pellegrini +6
The use of free energy perturbation (FEP) methods to study protein-ligand complexes is one of the most important tools in structure-based drug design. Because FEP methods typically…
Molecular Quantum Computations on a Protein
Akhil Shajan, Danil Kaliakin, Fangchun Liang +7
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow…
Improved parameter initialization for the (local) unitary cluster Jastrow ansatz
Wan-Hsuan Lin, Fangchun Liang, Mario Motta +3
The unitary cluster Jastrow (UCJ) ansatz and its variant known as local UCJ (LUCJ) are promising choices for variational quantum algorithms for chemistry due to their combination o…
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…