[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 …
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) …
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 …
Machine learning method for tight-binding Hamiltonian parameterization from ab-initio band structure
Z Wang, S Ye, H Wang, J He, Q Huang… - npj Computational …, 2021 - nature.com
The tight-binding (TB) method is an ideal candidate for determining electronic and transport
properties for a large-scale system. It describes the system as real-space Hamiltonian …
properties for a large-scale system. It describes the system as real-space Hamiltonian …
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 …
Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery
The density‐functional tight‐binding (DFTB) method is one of the useful quantum chemical
methods, which provides a good balance between accuracy and computational efficiency. In …
methods, which provides a good balance between accuracy and computational efficiency. In …
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study
Density functional tight binding (DFTB) models for f-element species are challenging to
parametrize owing to the large number of adjustable parameters. The explicit optimization of …
parametrize owing to the large number of adjustable parameters. The explicit optimization of …
Efficient predictions of formation energies and convex hulls from density functional tight binding calculations
Defects in materials significantly alter their electronic and structural properties, which affect
the performance of electronic devices, structural alloys, and functional materials. However …
the performance of electronic devices, structural alloys, and functional materials. However …
Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures
MRG Marques, J Wolff, C Steigemann… - Physical Chemistry …, 2019 - pubs.rsc.org
We present a practical procedure to obtain reliable and unbiased neural network based
force fields for solids. Training and test sets are efficiently generated from global structural …
force fields for solids. Training and test sets are efficiently generated from global structural …
Unveiling planar defects in hexagonal group IV materials
Recently synthesized hexagonal group IV materials are a promising platform to realize
efficient light emission that is closely integrated with electronics. A high crystal quality is …
efficient light emission that is closely integrated with electronics. A high crystal quality is …