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-w…
Unadjusted samplers such as unadjusted Hamiltonian Monte Carlo and underdamped Langevin are well-known to be biased. Metropolis--Hastings adjustment has been conventionally incorporated into Hamiltonian Monte Carlo to eliminate the bias. However, this adjustment can significantly…