Nuclear Quantum Effects as a Denoising Problem
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 nuclear masses, the coupling to the environment, and the boundary conditions of the path remain hard-wired in the simulation or the trained model, even though this quantum context enters the path measure only through a quadratic action known in closed form. Here we show that a denoiser trained on classical Boltzmann statistics alone, composed at sampling time with an analytic Gaussian component carrying the entire quantum context, yields the quantum Boltzmann distribution of the nuclei. Such a composition exists a...
| Authors | Weizhou Wang, Jonathan Weare, Aaron R. Dinner |
|---|---|
| Primary category | physics.chem-ph |
| Published | 22 July 2026 |
| Last updated at source | 22 July 2026 |
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