On Diffusion Monte Carlo in spaces with multi-valued maps, boundaries and gradient torsion
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.138167
Abstract: Abstract Importance sampling in Diffusion Monte Carlo has a long history. However, only recently, simulations of ground state properties have been extended to spaces mapped with non-Cartesian coordinates. We demonstrate that in spaces with nonzero… read more here.
Keywords: gradient torsion; monte carlo; diffusion monte;
Machine Learning Diffusion Monte Carlo Energies.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00483
Abstract: We present two machine learning methodologies that are capable of predicting diffusion Monte Carlo (DMC) energies with small data sets (≈60 DMC calculations in total). The first uses voxel deep neural networks (VDNNs) to predict… read more here.
Keywords: machine learning; monte carlo; diffusion monte;
Diffusion Monte Carlo with fictitious masses finds holes in potential energy surfaces
Sign Up to like & getrecommendations! Published in 2021 at "Molecular Physics"
DOI: 10.1080/00268976.2021.1976426
Abstract: Holes are commonly associated with high-dimensional, non-parametric representations of potential energy surfaces (PESs). These are regions of the PES with large negative values. Typically these occur at highly distorted geometries of (in reality) high energy.… read more here.
Keywords: potential energy; energy; monte carlo; energy surfaces ... See more keywords
Density functional embedding for periodic and nonperiodic diffusion Monte Carlo calculations
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review B"
DOI: 10.1103/physrevb.98.085138
Abstract: We present density functional embedding for diffusion Monte Carlo calculations (DMC). Using two test systems, an H chain and a Be slab, we demonstrate the feasibility and show that the approach can give high-quality results.… read more here.
Keywords: density functional; carlo calculations; functional embedding; monte carlo ... See more keywords