2.1k citations · 10.1k across the 64 of their papers we have counts for
64 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…
Selenium and the role of defects for photovoltaic applications
Hadeel Moustafa, Jiban Kangsabanik, Fabian Bertoldo +4
We present first principles calculations of the electronic properties of trigonal selenium with emphasis on photovoltaic applications. The band gap and optical absorption spectrum…
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…
Hundreds of new, stable, one-dimensional materials from a generative machine learning model
Hadeel Moustafa, Peder Meisner Lyngby, Jens Jørgen Mortensen +2
We use a generative neural network model to create thousands of new, one-dimensional materials. The model is trained using 508 stable one-dimensional materials from the Computation…
Two-dimensional ferroelectrics from high throughput computational screening
Mads Kruse, Urko Petralanda, Morten N. Gjerding +3
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials d…
Computational exfoliation of atomically thin 1D materials with application to Majorana bound states
Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding +3
We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are sy…