275 citations · 405 across the 8 of their papers we have counts for
8 papers
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
Machine-learning enabled optimization of atomic structures using atoms with fractional existence
Casper Larsen, Sami Kaappa, Andreas Lynge Vishart +2
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over…
Barkhausen noise from formation of 360 domain walls in disordered permalloy thin films
Sami Kaappa, Lasse Laurson
Barkhausen noise in disordered ferromagnets is typically understood to originate primarily from jerky field-driven motion of domain walls. We study the magnetization reversal proce…
Atomic structure optimization with machine-learning enabled interpolation between chemical elements
Sami Kaappa, Casper Larsen, Karsten Wedel Jacobsen
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is inco…
Global optimization of atomic structures with gradient-enhanced Gaussian process regression
Sami Kaappa, Estefanía Garijo del Río, Karsten Wedel Jacobsen
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and opti…
Machine Learning with bond information for local structure optimizations in surface science
Estefanía Garijo del Río, Sami Kaappa, José A. Garrido Torres +2
Local optimization of adsorption systems inherently involves different scales: within the substrate, within the molecule, and between molecule and substrate. In this work, we show…