Related papers: Density-functional tight-binding for beginners

TBPLaS is an open-source software package for the accurate simulation of physical systems with arbitrary geometry and dimensionality utilizing the tight-binding (TB) theory. It has an intuitive object-oriented Python application interface…

We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…

We present a comparative Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) study of geometries and electronic structures of arginine (Arg), arginine adsorbed on the anatase (101) surface of titania in several…

This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent,…

We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…

We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…

A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…

Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…

In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…

A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…

First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…

For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…

Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…

Density Functional Theory (DFT) allows for predicting all the chemical and physical properties of molecular systems from first principles by finding an approximate solution to the many-body Schr\"odinger equation. However, the cost of these…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…

We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…