Related papers: Effective Passivant Pseudopotentials for semicondu…
We present an efficient and robust semi-analytical formulation to compute the electric potential due to arbitrary-located point electrodes in three-dimensional cylindrically stratified media, where the radial thickness and the medium…
The prospect of coupling a two-dimensional (2D) semiconductor heterostructure to a superconductor opens new research and technology opportunities, including fundamental problems in mesoscopic superconductivity, scalable superconducting…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Within the effective mass approximation an adiabatic description of spheroidal and dumbbell quantum dot models in the regime of strong dimensional quantization is presented using the expansion of the wave function in appropriate sets of…
Using large scale molecular dynamics simulations, we study the thermal conductivity of bare and surface passivated silicon nanowires (SiNWs). For the cross-sectional widths $w \le 2$ nm, SiNWs become unstable because of the surface…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We present evidence to suggest that the study of one dimensional quasi-exactly solvable (QES) models in quantum mechanics should be extended beyond the usual $\sla(2)$ approach. The motivation is twofold: We first show that certain…
Spin-active defects in silicon carbide (SiC) are promising quantum light sources for realizing scalable quantum technologies. In different applications, these photoluminescent defects are often placed in a nanostructured host or close to…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
We study the effect of semicore states on the self-energy corrections and electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are computed within the GW approach, and electronic states are expanded in a plane-wave…
This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure, developed by Babbush et al. and Su et al. We describe the first quantum algorithm for first…
Nongradient SDEs with small white noise often arise when modeling biological and ecological time-irreversible processes. If the governing SDE were gradient, the maximum likelihood transition paths, transition rates, expected exit times, and…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal…
We characterize the expressive power of quantum circuits with the pseudo-dimension, a measure of complexity for probabilistic concept classes. We prove pseudo-dimension bounds on the output probability distributions of quantum circuits; the…
Due to the chiral nature of the Dirac equation, overlying of an electrical superlattice (SL) can open new Dirac points on the Fermi-surface of the energy spectrum. These lead to novel low-excitation physical phenomena. A typical example for…
The random-phase-approximation semiclassical scheme for description of plasmon excitations in large metallic nanospheres, with radius range 10-60 nm, is formulated in an all-analytical version. The spectrum of plasmons is determined…
This article is devoted to the construction of pseudomodes of one-dimensional biharmonic operators with the complex-valued potentials via the WKB method. As a by-product, the shape of pseudospectrum near infinity can be described. This is a…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…