Related papers: Effective Passivant Pseudopotentials for semicondu…
We investigate the frontier between classical and quantum plasmonics in highly doped semiconductor layers. The choice of a semiconductor platform instead of metals for our study permits an accurate description of the quantum nature of the…
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
We use an improved version of the standard effective mass approximation model to describe quantum effects in nanometric semiconductor Quantum Dots (QDs). This allows analytic computation of relevant quantities to a very large extent. We…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
The study of effective potential for the scalar Lee-Wick pseudo-electrodynamics in one-loop is presented in this letter. The planar and non-local Lee-Wick pseudo-electrodynamics is so coupled to a complex scalar field sector in 1+2…
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves…
We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Introduced eighty years ago, the Fermi pseudopotential has been a powerful concept in multiple fields of physics. It replaces the detailed shape of a potential by a delta-function operator multiplied by a parameter giving the strength of…
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…
A Pearson Effective Potential model for including quantization effects in the simulation of nanoscale nMOSFETs has been developed. This model, based on a realistic description of the function representing the non zero-size of the electron…
Superconducting electronics is essential for energy-efficient quantum and classical high-end computing applications. Towards this goal, non-reciprocal superconducting circuit elements, such as superconducting diodes (SDs) can fulfill many…
The sensitivity of perturbation sensing can be effectively enhanced with higher-order exceptional points due to the nonlinear response to frequency splitting. However, the experimental implementation is challenging since all the parameters…
We introduce two new classes of pseudo-differential operators on open curves. They correspond via a change of variables to subclasses of the periodic pseudo-differential operators, which respectively stabilize even and odd functions. The…
We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using the periodic boundary conditions. To treat the non-equilibrium condition,…
We demonstrate saturable absorber behavior of n-type semiconductors GaAs, GaP and Ge in THz frequency range at room temperature using nonlinear THz spectroscopy. The saturation mechanism is based on a decrease in electron conductivity of…