Overview

jQMC is an ab initio quantum Monte Carlo (QMC) simulation package developed entirely from scratch using Python and JAX. Originally designed for molecular systems—with future extensions planned for periodic systems—jQMC implements two well-established QMC algorithms: Variational Monte Carlo (VMC) and a robust and efficient variant of Diffusion Monte Carlo known as Lattice Regularized Diffusion Monte Carlo (LRDMC). By leveraging JAX just-in-time (jit) compilation and vectorized mapping (vmap) functionalities, jQMC achieves high-performance computations especially on GPUs while remaining portable across CPUs and GPUs.