3 papers
physics.comp-ph2020
Towards Reflectivity profile inversion through Artificial Neural Networks
Juan Manuel Carmona-Loaiza, Zamaan Raza
The goal of Specular Neutron and X-ray Reflectometry is to infer materials Scattering Length Density (SLD) profiles from experimental reflectivity curves. This paper focuses on inv…
physics.comp-ph2020
Large scale and linear scaling DFT with the CONQUEST code
Ayako Nakata, Jack Baker, Shereif Mujahed +8
We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with e…
cond-mat.mtrl-sci2019
Highly accurate local basis sets for large-scale DFT calculations in CONQUEST
David R. Bowler, Jack S. Baker, Jack T. L. Poulton +5
Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of…