290 citations · 366 across the 7 of their papers we have counts for
3 papers · 1 filter
Fast and stable deep-learning predictions of material properties for solid solution alloys
Massimiliano Lupo Pasini, Ying Wai Li, Junqi Yin +3
We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The m…
Histogram-Free Multicanonical Monte Carlo Sampling to Calculate the Density of States
Alfred C. K. Farris, Ying Wai Li, Markus Eisenbach
We report a new multicanonical Monte Carlo algorithm to obtain the density of states for physical systems with continuous state variables in statistical mechanics. Our algorithm is…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…