Density-functional tight-binding: basic concepts and applications to molecules and clusters
F Spiegelman, N Tarrat, J Cuny, L Dontot… - … in physics: X, 2020 - Taylor & Francis
The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results
Quantum chemistry provides chemists with invaluable information, but the high
computational cost limits the size and type of systems that can be studied. Machine learning …
computational cost limits the size and type of systems that can be studied. Machine learning …
Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold
J Cuny, N Tarrat, F Spiegelman… - Journal of Physics …, 2018 - iopscience.iop.org
Density-functional based tight-binding (DFTB) is an efficient quantum mechanical method
that can describe a variety of systems, going from organic and inorganic compounds to …
that can describe a variety of systems, going from organic and inorganic compounds to …
DFTB-assisted global structure optimization of 13-and 55-atom late transition metal clusters
M Van den Bossche - The Journal of Physical Chemistry A, 2019 - ACS Publications
Finding globally optimal structures of nanoclusters is critically important to understand their
physicochemical properties but remains prohibitively expensive even with comparatively …
physicochemical properties but remains prohibitively expensive even with comparatively …
Plasmon-induced hot-carrier generation differences in gold and silver nanoclusters
In the last thirty years, the study of plasmonic properties of noble metal nanostructures has
become a very dynamic research area. The design and manipulation of matter in the …
become a very dynamic research area. The design and manipulation of matter in the …
Multipodal Au–C grafting of calix [4] arene molecules on gold nanorods
The interface robustness and spatial arrangement of functional molecules on metallic
nanomaterials play a key part in the potential applications of functional nano-objects. The …
nanomaterials play a key part in the potential applications of functional nano-objects. The …
Do** engineering of single-walled carbon nanotubes by nitrogen compounds using basicity and alignment
Charge transport properties in single-walled carbon nanotubes (SWCNTs) can be
significantly modified through do**, tuning their electrical and thermoelectric properties. In …
significantly modified through do**, tuning their electrical and thermoelectric properties. In …
Multipole expansion of atomic electron density fluctuation interactions in the density-functional tight-binding method
The accuracy of the density-functional tight-binding (DFTB) method in describing
noncovalent interactions is limited due to its reliance on monopole-based spherical charge …
noncovalent interactions is limited due to its reliance on monopole-based spherical charge …
Rapid Access to Ground-and Excited-State Properties of Gold Nanoclusters Coated with Organic Ligands: Evaluation of the DFTB Method Performance
K Maghrebi, I Chantrenne, S Messaoudi… - The Journal of …, 2023 - ACS Publications
Gold nanoclusters stand as promising building blocks for solar energy harvesting
applications, luminescent materials, and catalytic devices. At the frontier between molecular …
applications, luminescent materials, and catalytic devices. At the frontier between molecular …