290 citations · 366 across the 7 of their papers we have counts for
7 papers
Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics
Dewi Yokelson, Nikolay V. Tkachenko, Robert Robey +2
Using a realistic molecular catalyst system, we conduct scaling studies of ab initio molecular dynamics simulations using the CP2K code on both Intel Xeon CPU and NVIDIA V100 GPU a…
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…
A scalable constructive algorithm for the optimization of neural network architectures
Massimiliano Lupo Pasini, Junqi Yin, Ying Wai Li +1
We propose a new scalable method to optimize the architecture of an artificial neural network. The proposed algorithm, called Greedy Search for Neural Network Architecture, aims to…
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,…
Generic folding and transition hierarchies for surface adsorption of hydrophobic-polar lattice model proteins
Ying Wai Li, Thomas Wüst, David P. Landau
The thermodynamic behavior and structural properties of hydrophobic-polar (HP) lattice proteins interacting with attractive surfaces are studied by means of Wang-Landau sampling. T…