579 citations · 2.7k across the 19 of their papers we have counts for
3 papers · 1 filter
Spread balanced Wannier functions: Robust and automatable orbital localization
Pietro F. Fontana, Ask H. Larsen, Thomas Olsen +1
We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribu…
Atomic Simulation Recipes -- a Python framework and library for automated workflows
Morten Gjerding, Thorbjørn Skovhus, Asbjørn Rasmussen +4
The Atomic Simulation Recipes (ASR) is an open source Python framework for working with atomistic materials simulations in an efficient and sustainable way that is ideally suited f…
Recent Progress of the Computational 2D Materials Database (C2DB)
M. N. Gjerding, A. Taghizadeh, A. Rasmussen +13
The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new mater…