Related papers: Determination of Density Functional Tight Binding …

We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…

We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…

Within the nuclear density functional theory (DFT) we study the effect of reflection-asymmetric shapes on ground-state binding energies and binding energy differences. To this end, we developed the new DFT solver AxialHFB that uses an…

The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…

This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…

We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…

We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the…

Accurate prediction of the voltage of battery materials plays a pivotal role in the advancement of energy storage technologies and the rational design of high-performance cathode materials. In this work, we present a deep neural network…

Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of…

The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…

Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…

The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…