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 …
Rare earth doped ceria: The complex connection between structure and properties
The need for high efficiency energy production, conversion, storage and transport is serving
as a robust guide for the development of new materials. Materials with physical-chemical …
as a robust guide for the development of new materials. Materials with physical-chemical …
[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 …
A density functional tight binding layer for deep learning of chemical Hamiltonians
Current neural networks for predictions of molecular properties use quantum chemistry only
as a source of training data. This paper explores models that use quantum chemistry as an …
as a source of training data. This paper explores models that use quantum chemistry as an …
Divide-and-conquer linear-scaling quantum chemical computations
Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …
Semi-automated creation of density functional tight binding models through leveraging Chebyshev polynomial-based force fields
Density functional tight binding (DFTB) is an attractive method for accelerated quantum
simulations of condensed matter due to its enhanced computational efficiency over standard …
simulations of condensed matter due to its enhanced computational efficiency over standard …
Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are
attractive methods for obtaining quantum simulation data at longer time and length scales …
attractive methods for obtaining quantum simulation data at longer time and length scales …
Curvature constrained splines for DFTB repulsive potential parametrization
The Curvature Constrained Splines (CCS) methodology has been used for fitting repulsive
potentials to be used in SCC-DFTB calculations. The benefit of using CCS is that the actual …
potentials to be used in SCC-DFTB calculations. The benefit of using CCS is that the actual …
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 …
Development of a multicenter density functional tight binding model for plutonium surface hydriding
We detail the creation of a multicenter density functional tight binding (DFTB) model for
hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters …
hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters …