4 papers
Learning the electronic density of states in condensed matter
Chiheb Ben Mahmoud, Andrea Anelli, Gábor Csányi +1
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern elect…
A Bayesian approach to NMR crystal structure determination
Edgar A. Engel, Andrea Anelli, Albert Hofstetter +3
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually pr…
Automatic Selection of Atomic Fingerprints and Reference Configurations for Machine-Learning Potentials
Giulio Imbalzano, Andrea Anelli, Daniele Giofr é +3
Machine learning of atomic-scale properties is revolutionizing molecular modelling, making it possible to evaluate inter-atomic potentials with first-principles accuracy, at a frac…
Generalized convex hull construction for materials discovery
Andrea Anelli, Edgar A. Engel, Chris J. Pickard +1
High-throughput computational materials searches generate large databases of locally-stable structures. Conventionally, the needle-in-a-haystack search for the few experimentally-s…