most citedCritical assessment of machine-learned repulsive potentials for the Density Functional based Tight-Binding method: a case study for pure silicon

6 citations · 10 across the 2 of their papers we have counts for

collaborators

2 papers

physics.chem-ph2024★ 4 cited

THz to far-infrared spectra of the known crystal polymorphs of Phenylalanine

Thomas A. Niehaus, Emilien Prost, Vincent Loriot +3

There is renewed interest in the structure of the essential amino acid Phenylalanine in the solid state. Three new polymorphs were found in the years 2012 to 2014. Here, we investi…

cond-mat.mtrl-sci2021★ 6 cited

Critical assessment of machine-learned repulsive potentials for the Density Functional based Tight-Binding method: a case study for pure silicon

Dylan Bissuel, Tristan Albaret, Thomas A. Niehaus

We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential…