1 citations · 1 across the 8 of their papers we have counts for
3 papers · 1 filter
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…
Adaptive tensor train metadynamics for high-dimensional free energy exploration
Nils E. Strand, Siyao Yang, Yuehaw Khoo +1
A key challenge for molecular dynamics simulations is efficient exploration of free energy landscapes over relevant collective variables (CV). Common methods for enhancing sampling…
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…