85 citations · 230 across the 18 of their papers we have counts for
19 papers
Flexible and Efficient Semi-Empirical DFTB Parameters for Electronic Structure Prediction of 3D, 2D Iodide Perovskites and Heterostructures
Junke Jiang, Tammo van der Heide, Simon Thébaud +11
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic…
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…
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight-binding
Tammo van der Heide, Ben Hourahine, Bálint Aradi +2
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization a…
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…
Hybrid functionals for periodic systems in the density functional tight-binding method
Tammo van der Heide, Bálint Aradi, Ben Hourahine +2
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general asymptot…
The State of Fortran
Laurence Kedward, Balint Aradi, Ondrej Certik +14
A community of developers has formed to modernize the Fortran ecosystem. In this article, we describe the high-level features of Fortran that continue to make it a good choice for…