85 citations · 230 across the 18 of their papers we have counts for
3 papers · 1 filter
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee +5
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These…
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger +4
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several…
Fortnet, a software package for training Behler-Parrinello neural networks
Tammo van der Heide, Jolla Kullgren, Peter Broqvist +3
A new, open source, parallel, stand-alone software package (Fortnet) has been developed, which implements Behler-Parrinello neural networks. It covers the entire workflow from feat…