Kenneth O Berard

Denoising Diffusion Monte Carlo Electron Densities with Physically Informed Variance Stabilization: From Fourier Filters to 3D UNETs

Obtaining accurate electron densities is important for the fundamental description of molecular and condensed matter systems, as well as for the development of next-generation density functionals. Diffusion Monte Carlo (DMC), in particular, is known to produce benchmark-quality data; however, the predicted real-space e...