24 citations · 24 across the 5 of their papers we have counts for
7 papers · 1 filter
Using DFTB to Model Photocatalytic Anatase-Rutile TiO Nanocrystalline Interfaces and their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon +4
Band alignment effects of anatase and rutile nanocrystals in TiO powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While…
Water reactions on reconstructed rutile TiO: a DFT / DFTB approach
Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi +3
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics.…
Semi-Automated Creation of Density Functional Tight Binding Models Through Leveraging Chebyshev Polynomial-based Force Fields
Nir Goldman, Kyoung Eun Kweon, Babak Sadigh +8
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard D…
Self-consistent potential correction for charged periodic systems
Mauricio Chagas da Silva, Michael Lorke, Bálint Aradi +5
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When…
Towards a simplified description of thermoelectric materials: Accuracy of approximate density functional theory for phonon dispersions
Thomas A. Niehaus, Sigismund T. A. G. Melissen, Balint Aradi +1
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verif…
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
Vitalij Lutsker, Balint Aradi, Thomas A. Niehaus
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomisti…