58 citations · 59 across the 3 of their papers we have counts for
3 papers
On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus
Heikki Muhli, Tapio Ala-Nissila, Miguel A. Caro
Accurate estimation of the contribution from dispersion interactions to the total energy is important for many molecular systems and low-dimensional solids. In this work we demonst…
Atom-wise formulation of the many-body dispersion problem for linear-scaling van der Waals corrections
Heikki Muhli, Tapio Ala-Nissila, Miguel A. Caro
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of…
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…