176 citations · 1.3k across the 25 of their papers we have counts for
4 papers · 1 filter
Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426
Jan Kloppenburg, Andreas Pedersen, Kari Laasonen +2
Icosahedral Au clusters with three and four shells of atoms are found to deviate significantly from the commonly assumed Mackay structures. By introducing additional atoms in the s…
Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials
Miguel A. Caro
We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bartók et al., Phys. Rev. B 87, 184115 (2013)]. O…
Hybrid functional study of non-linear elasticity and internal strain in zincblende III-V materials
Daniel S. P. Tanner, Miguel A. Caro, Stefan Schulz +1
We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic…
Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method
J. Lehtomäki, I. Makkonen, M. A. Caro +2
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scali…