activity
20142026
most citedProjector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties

41 citations · 106 across the 11 of their papers we have counts for

collaborators
Showing 2020Show all

2 papers · 1 filter

cond-mat.mtrl-sci2020

A Systematic Approach to Generating Accurate Neural Network Potentials: the Case of Carbon

Yusuf Shaidu, Emine Kucukbenli, Ruggero Lot +3

Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modelling. Artificial neural network based approa…

cond-mat.mtrl-sci2020★ 34 cited

The CECAM Electronic Structure Library and the modular software development paradigm

Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34

First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…