Related papers: Transferable Tight-Binding Potential for Hydrocarb…
In correlated compounds containing cations in high formal oxidation states (assigned by assuming that anions attain full valence shells), the energy of ligand to cation charge transfer can become small or even negative. This yields…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
We report on a theoreticl study of the electronic structure of quasiperiodic, quasi-one-dimensional systems where fully three dimensional interaction potentials are taken into account. In our approach, the actual physical potential acting…
We describe a semi-empirical atomic basis Extended H\"uckel Theoretical (EHT) technique that can be used to calculate bulk bandstructure, surface density of states, electronic transmission and interfacial chemistry of various materials…
A periodic potential applied to a nanotube is shown to lock electrons into incompressible states that can form a devil's staircase. Electron interactions result in spectral gaps when the electron density (relative to a half-filled Carbon…
The quantum electrodynamics (QED) corrections are directly incorporated into the most accurate treatment of the correlation corrections for ions with complex electronic structure of interest to metrology and tests of fundamental physics. We…
Hybrid quantum systems with inherently distinct degrees of freedom play a key role in many physical phenomena. Famous examples include cavity quantum electrodynamics, trapped ions, or electrons and phonons in the solid state. Here, a strong…
Low-carbon dispatchable power underpins a sustainable energy system, providing load balancing complementing wide-scale deployment of intermittent renewable power. In this new context, fossil fuel-fired power plants must be coupled with a…
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus for the exchange energy is derived from first principles.…
We show how high fidelity quantum teleportation of light to atoms can be achieved in the same setup as was used in the recent experiment [J. Sherson et.al., quant-ph/0605095, accepted by Nature], where such an inter-species quantum state…
Electron transfer coupled to a collective vibronic degree of freedom is studied in strongly condensed phase and at lower temperatures where quantum fluctuations are essential. Based on an exact representation of the reduced density matrix…
Several interesting phenomena are observed when materials are put under pressure. The goal is to achieve modification and control over their mechanical and electronic (conduction) properties. Within this spirit, we have recently focused our…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
Engineering systems modelling and analysis based on the bond graph approach has been applied to biomolecular systems. In this context, the notion of a Faraday-equivalent chemical potential is introduced which allows chemical potential to be…
High electric conductivity ~100 MegaSiemens/m and Seebeck coefficient >200 mkV/K of carbon nanotubes (CNT) make them attractive for a variety of applications. Unfortunately, a high thermal conductivity ~ 3000 W/(m*K) due to the phonon…
Hydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H $\rightarrow$ D) provides a sensitive probe of such…
We calculate the dynamic effective electron-electron interaction potential for a low density disordered two-dimensional electron gas. The disordered response function is used to calculate the effective potential where the scattering rate is…
It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduced a transferable sp3d5s* tight binding model with nearest neighbor interactions for arbitrarily strained group IV…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…