From the 1 of 6 linked papers with an AI index.
6 papers
Quantum Computing Enabled ab initio Molecular Dynamics Simulations
Susanta Das, Subhamoy Bhowmik, Zhen Li +4
The paper presents a quantum‑classical workflow that combines a chemistry‑inspired LUCJ ansatz with Sample‑based Quantum Diagonalization to perform ab initio molecular dynamics, an…
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…
I-QMapper: Error-Aware Layout Optimization and Device Diagnostics for NISQ Hardware
Milana Bazayeva, Kenneth Merz
Achieving high-fidelity execution on noisy intermediate-scale quantum (NISQ) hardware requires careful selection of physical qubit layouts, as gate errors, readout errors, and cohe…
A Quantum Multi-Programming Framework to Maximize Quantum Resources for the LUCJ Ansatz
Milana Bazayeva, Abigail McClain Gomez, Kenneth M. Merz
In the context of quantum computing, efficient resource management is crucial for optimizing throughput on cloud-based platforms and maximizing hardware utilization. In the present…
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…
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…