Related papers: Efficient Band Structure Calculation for Transitio…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We report a new computational model for simulations of electromagnetic interactions with semiconductor quantum well(s) (SQW) in complex electromagnetic geometries using the finite difference time domain (FDTD) method. The presented model is…
Because quarks in hadronic states are subjected to strong QCD forces, it is not straight-forward to apply calculation obtained at the quark level to physical processes involving hadrons. In this paper we present a new approach to treat the…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
Electromagnetic transient (EMT) simulation is a crucial tool for power system dynamic analysis because of its detailed component modeling and high simulation accuracy. However, it suffers from computational burdens for large power grids…
In this paper, we compute the eigenvalue problem (EVP) for the semiclassical random Schr\"odinger operators, where the random potentials are parameterized by an infinite series of random variables. After truncating the series, we introduce…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
Understanding quasiparticle band structures of transition metal dichalcogenides (TMDs) is critical for technological advances of these materials for atomic layer electronics and photonics. Although theoretical calculations to date have…
Band bending is a central concept in solid-state physics that arises from local variations in charge distribution especially near semiconductor interfaces and surfaces. Its precision measurement is vital in a variety of contexts from the…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…
Assessing atomic defect states and their ramifications on the electronic properties of two dimensional van der Waals semiconducting transition metal dichalcogenides (SC TMDs) is the primary task to expedite multi disciplinary efforts in the…
With advances in exfoliation and synthetic techniques, atomically thin films of semiconducting transition metal dichalcogenides have recently been isolated and characterized. Their two-dimensional structure, coupled with a direct band gap…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…
The manipulation of two-dimensional materials via their dielectric environment offers novel opportunities to control electronic as well as optical properties and allows to imprint nanostructures in a non-invasive way. Here we asses the…
This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…
Effective mass equations are the simplest models of carrier states in a semiconductor structures that reduce the complexity of a solid-state system to Schr\"odinger- or Pauli-like equations resempling those well known from quantum mechanics…
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such…
Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially…
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…