1 citations · 1 across the 4 of their papers we have counts for
5 papers
An automated approach for developing neural network interatomic potentials with FLAME
Hossein Mirhosseini, Hossein Tahmasbi, Sai Ram Kuchana +2
The performance of machine learning interatomic potentials relies on the quality of the training dataset. In this work, we present an approach for generating diverse and representa…
Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs
Arjun Ramaswami, Tobias Kenter, Thomas D. Kühne +1
A large share of today's HPC workloads is used for Ab-Initio Molecular Dynamics (AIMD) simulations, where the interatomic forces are computed on-the-fly by means of accurate electr…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
Two-Dimensional Hydrogen Structure at Ultra-High Pressure
Francesco Calcavecchia, Thomas D. Kühne, Markus Holzmann
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then us…
Van der Waals forces from first principles for periodic systems: Application to graphene-water interactions
Pouya Partovi-Azar, T. D. Kühne
We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory l…