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physics.chem-ph2026
Nuclear Quantum Effects as a Denoising Problem
Weizhou Wang, Jonathan Weare, Aaron R. Dinner
Nuclear quantum effects are rigorously captured by imaginary-time path integrals, which map the quantum Boltzmann distribution onto a ring polymer of classical replicas. Yet the nu…
physics.chem-ph2026
Quantum statistics from classical simulations via generative Gibbs sampling
Weizhou Wang, Xuanxi Zhang, Jonathan Weare +1
Accurate simulation of nuclear quantum effects is essential for molecular modeling but expensive using path integral molecular dynamics (PIMD). We present GG-PI, a ring-polymer-bas…