3 papers
cond-mat.mtrl-sci2021
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…
cond-mat.mtrl-sci2021
Dynamic transverse magnetic susceptibility in the projector augmented-wave method. Application to Fe, Ni, and Co
Thorbjørn Skovhus, Thomas Olsen
We present a first principles implementation of the dynamic transverse magnetic susceptibility in the framework of linear response time-dependent density functional theory. The dyn…
cond-mat.mtrl-sci2021
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…