409 citations · 498 across the 6 of their papers we have counts for
6 papers
Semi-Local Parameterization of the Electron Localization Function in Second-Order Density Gradients
Alexander Lindmaa, Joel Davidsson, Ann E. Mattsson +1
The electron localization function (ELF) is a universal measure of electron localization that allows for, e.g., an effective characterization of physical bonds in molecular and sol…
Energetics of the AK13 Semi-Local Kohn-Sham Exchange Energy Functional
A. Lindmaa, R. Armiento
The recent non-empirical semi-local exchange functional of Armiento and Kümmel, the AK13 [PRL 111, 036402 (2013)] incorporates a number of features reproduced by higher-order theor…
Machine Learning Energies of 2 M Elpasolite (ABCD) Crystals
Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld +1
Elpasolite is the predominant quaternary crystal structure (AlNaKF prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning mod…
Crystal Structure Representations for Machine Learning Models of Formation Energies
Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld +1
We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization e…
Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas
A. Lindmaa, A. E. Mattsson, R. Armiento
We derive a closed form expression for the quantum corrections to the kinetic energy density (KED) in the Thomas-Fermi (TF) limit of a linear potential model system in three dimens…
Exchange Interactions in Paramagnetic Amorphous and Disordered Crystalline CrN-based Systems
A. Lindmaa, R. Lizárraga, E. Holmström +2
We present a first principles supercell methodology for the calculation of exchange interactions of magnetic materials with arbitrary degrees of structural and chemical disorder in…