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cond-mat.soft2024
Scaling field-theoretic simulation for multi-component mixtures with neural operators
Emmit K. Pert, Clay H. Batton, Sherry Li +2
Multi-component polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxat…
physics.chem-ph2024
Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning
Abid Khan, Prateek Vaish, Yaoqi Pang +8
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and bioch…