Related papers: Temperature-transferable tight-binding model using…
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…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
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…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
Active thermal control is crucial in achieving the required accuracy and throughput in many industrial applications, e.g., in the medical industry, high-power lighting industry, and semiconductor industry. Thermoelectric Modules (TEMs) can…
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…
In this work, transferable empirical tight binding parameters of strained group IV and III-V semiconductors are generated from ab-initio calculations. The empirical tight binding parameters show good transferability when applied to strained…
A quantum theory on conformation-electron system is presented. Protein folding is regarded as the quantum transition between torsion states on polypeptide chain, and the folding rate is calculated by nonadiabatic operator method. The theory…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the…
Topological insulator field-effect transistors (TIFETs) built on 2-D quantum spin Hall insulators are being considered as advanced logic transistors due to their potentially superior performance originating from the dissipationless edge…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…
We demonstrate the capabilities of a high temperature measurement set-up recently developed at our institute. It is dedicated to the characterization of semiconductor devices and test structures in the temperature range from room…