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cond-mat.mtrl-sci2021
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…
cond-mat.mtrl-sci2019
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…
cond-mat.mtrl-sci2013★ 1 cited
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…