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Recent years have seen the development of several experimental systems capable of tuning local parameters of quantum Hamiltonians. Examples include ultracold atoms, trapped ions, superconducting circuits, and photonic crystals. By design,…
The interaction between molecular (atomic) electron(s) and the vacuum field of a reflective cavity generates a significant interest thanks to the rapid developments in nanophotonics. Such interaction which lies within the realm of cavity…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
Prevalence of electronic gadgets has been on the rise and among several considerations that are important for furthering frontiers of utility of new gadgets is mechanical flexibility of electronic systems. Flexible electronics require…
Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
Recent experimental discoveries show that hydrogen-rich compounds can reach room temperature superconductivity, at least at high pressures. Also that there exist metallic hydrogen-abundant systems with critical temperatures of few Kelvin,…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
A plasma transport theory that spans weak to strong coupling is developed from a binary collision picture, but where the interaction potential is taken to be an effective potential that includes correlation effects and screening…
The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…
Many materials's properties and phase boundaries are generally not well known under extreme pressure and temperature conditions. This is a consequence of the scarcity of experimental information and the difficulty of extrapolating…
It is generally assumed that oxygen potential in a thin oxide electrolyte follows a linear distribution between electrodes. Jacobsen and Mogensen have shown, however, that this is not the case for thin zirconia membranes in solid oxide…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present a computationally efficient transferable single-band tight-binding model (SBTB) for spin polarized transport in heterostructures with an effort to capture the band structure effects. As an example, we apply it to study transport…
We introduce two simple models to study the effect of a spatially localized transverse electric field on the low-energy electronic structure of semiconducting carbon nanotubes. Starting from the Dirac Hamiltonian for the low energy states…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast timescales involved. This Feature Article highlights the use of density functional…