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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…
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…
Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory
Akhil Shajan, Danil Kaliakin, Abhishek Mitra +9
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum em…
Accurate quantum-centric simulations of supramolecular interactions
Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno +9
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and metha…