Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …

DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …

We present an atomic cluster expansion (ACE) for carbon that improves over available
classical and machine learning potentials. The ACE is parametrized from an exhaustive set …

The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an
approximate quantum chemical method derived from density functional theory (DFT) based …

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …

The development of interatomic potentials employing artificial neural networks has seen
tremendous progress in recent years. While until recently the applicability of neural network …

A new Fortran 95 implementation of the DFTB (density functional-based tight binding)
method has been developed, where the sparsity of the DFTB system of equations has been …

We studied the interaction of 5-Fluorouracil (5-FU) with Au 32 and C 60 fullerene nanocage
by Density Functional Theory (DFT). From its different active sites, 5-FU was approached to …

This article is a pedagogical introduction to density-functional tight-binding (DFTB) method.
We derive it from the density-functional theory, give the details behind the tight-binding …