Related papers: Adaptive Slater Koster Parameters: Crossing Oxidat…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
In a recent publication it has been shown how to generate derivatives with respect to atom coordinates of Slater-Koster matrix elements for the tight binding (TB) modelling of a system. For the special case of a mixed second partial…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
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…
Most recently, orbital-selective quantum well states of $d$ electrons have been experimentally observed in SrVO$_3$ ultrathin films [K. Yoshimatsu et. al., Science 333, 319 (2011)] and SrTiO$_3$ surfaces [A. F. Santander-Syro et. al.,…
Oxidation states are the charges of atoms after their ionic approximation of their bonds, which have been widely used in charge-neutrality verification, crystal structure determination, and reaction estimation. Currently only heuristic…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
Understanding charge transfer at oxide interfaces is crucial for designing materials with emergent electronic and magnetic properties, especially in systems where strong electron correlations and spin-orbit coupling coexist.…
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Light-weight super-resolution (SR) models have received considerable attention for their serviceability in mobile devices. Many efforts employ network quantization to compress SR models. However, these methods suffer from severe performance…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Exploring various topological states (TS) and topological phase transitions (TPT) has attracted great attention in condensed matter physics. However, so far, there is rarely a typical material system that can be used as a platform to study…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
Slater-type orbitals (STOs) provide the physically correct description of atomic wavefunctions but have been largely replaced by Gaussian-type orbitals in computational chemistry due to the lack of closed-form multi-center integrals. We…
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…