Publications (15)
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
Localized atomic basis set in the projector augmented wave method
Ask Hjorth Larsen, Marco Vanin, Jens Jørgen Mortensen +2
Self-consistent layer-projected scissors operator for band structures of complex 2D van der Waals materials
Dario A. Leon, Mikael Kuisma, Mikkel Ohm Sauer +6
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
Sten Haastrup, Mikkel Strange, Mohnish Pandey +12
Atomic Simulation Recipes -- a Python framework and library for automated workflows
Morten Gjerding, Thorbjørn Skovhus, Asbjørn Rasmussen +4
Computational exfoliation of atomically thin 1D materials with application to Majorana bound states
Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding +3
Numerical Quality Control for DFT-based Materials Databases
Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek +10
Efficient first principles simulation of electron scattering factors for transmission electron microscopy
Toma Susi, Jacob Madsen, Ursula Ludacka +6
Hundreds of new, stable, one-dimensional materials from a generative machine learning model
Hadeel Moustafa, Peder Meisner Lyngby, Jens Jørgen Mortensen +2
Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard-Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles
Asmus Ougaard Doh, Daniele Selli, Gianluca Fazio +4
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Andreas Møgelhøj, André Kelkkanen, K. Thor Wikfeldt +7
A local Bayesian optimizer for atomic structures
EstefanÃa Garijo del RÃo, Jens Jørgen Mortensen, Karsten W. Jacobsen
Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
Aleksei V. Ivanov, Andrew Patterson, Marius Bothe +6
Uncertainty-aware electronic density-functional distributions
Teitur Hansen, Jens Jørgen Mortensen, Thomas Bligaard +1