1 citations · 1 across the 1 of their papers we have counts for
4 papers
Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C
Heikki Muhli, Xi Chen, Albert P. Bartók +4
We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potenti…
Physics-inspired structural representations for molecules and materials
Felix Musil, Andrea Grisafi, Albert P. Bartók +3
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and…
Ultrasoft pseudopotentials with kinetic energy density support: implementing the modified Becke-Johnson potential
Albert P. Bartók, Jonathan R. Yates
We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Bl…
First-principles energetics of water: a many-body analysis
M. J. Gillan, D. Alfè, A. P. Bartók +1
Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We…