409 citations · 1.1k across the 33 of their papers we have counts for
4 papers · 1 filter
On the challenge to improve the density response with unusual gradient approximations
J. Garhammer, F. Hofmann, R. Armiento +1
Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local fun…
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…