Related papers: Surface Passivation in Empirical Tight Binding
We present an extension of the shadow extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) method to excited state molecular dynamics (ESMD) in the context of \DeltaSCF Kohn-Sham density functional theory, with demonstrations…
We introduce a new analytical method for studying the open quantum systems problem of a discrete system weakly coupled to an environment of harmonic oscillators. Our approach is based on a phase space representation of the density matrix…
This paper presents a nonperturbative treatment of strong-coupling induced effects in atom-field systems which cannot be seen in traditional perturbative treatments invoking compromising assumptions such as the Born-Markov, rotating wave or…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
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…
A cooling scheme for trapped atoms is proposed, which combines cavity-enhanced scattering and electromagnetically induced transparency. The cooling dynamics exploits a three-photon resonance, which combines laser and cavity excitations. It…
A study of the dynamics of a tunneling particle in a driven bistable potential which is moderately-to-strongly coupled to a bath is presented. Upon restricting the system dynamics to the Hilbert space spanned by the M lowest energy…
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…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
The lack of inversion symmetry in semiconducting transition metal dichalcogenide monolayers (TMDMs) enables a considerable molecular-level intrinsic piezoelectricity, which opens prospects for atomically-thin piezotronics and…
We investigate different methods of passivating sidewalls of wet etched InAs heterostructures in order to suppress inherent edge conduction that is presumed to occur due to band bending at the surface leading to charge carrier accumulation.…
A theory for thermodynamic induction (TI) under isothermal conditions is presented. This includes a treatment of the Helmholtz free energy budget available for a gate variable to utilize towards aiding another variable's approach towards…
Using isothermal and temperature-dependent electrical measurements, we investigated the resistive switching mechanism of amorphous titanium oxide thin films deposited by a plasma-enhanced atomic layer deposition method between two aluminum…
Stubbed waveguides and stub transistors are candidates for next generation electronic devices. In particular, such structures may be used in spintronics-based quantum computation, because of its ability to induce spin-polarized carriers. In…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
Recently implemented quantum devices such as quantum processors and quantum simulators combine highly complicated quantum dynamics with high-resolution measurements. We present a passivity deformation methodology that sets thermodynamic…
We report on resistive switching of memristive electrochemical metallization devices using 3D kinetic Monte Carlo simulations describing the transport of ions through a solid state electrolyte of an Ag/TiO$_{\text{x}}$/Pt thin layer system.…
This paper presents a model reduction method for the class of linear quantum stochastic systems often encountered in quantum optics and their related fields. The approach is proposed on the basis of an interpolatory projection ensuring that…
Surface states refer to electronic states emerging as a solid material terminates at a surface, and can be present in many systems. Despite their spatial proximity to material surfaces, surface states have been largely overlooked in…