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The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
The band gap of periodically-doped graphene with hydrogen is investigated. It is found through a tight-binding model (TB) that for certain periodicities, called here NGPs (non-gap periodicities), no gap is opened at the Dirac point. This…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
We propose a new method for the evaluation of the particle density and kinetic pressure profiles in inhomogeneous one-dimensional systems of non-interacting fermions, and apply it to harmonically confined systems of up to N=1000 fermions.…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
While multiband systems are usually considered for flat-band physics, here we study one-band models that have flat portions in the dispersion to explore correlation effects in the 2D repulsive Hubbard model in an intermediate coupling…
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the…
We study phase-dependent fluctuations of the resonance fluorescence of a single $\Lambda$-type three-level atom in the regime near coherent population trapping, i.e., alongside the two-photon detuning condition. To this end, we employ the…
We propose a nonlinear magnonic platform for bounded nonadiabatic parametric excitation in nanoscale ferrite structures. The approach is based on the algorithm, where the non-adiabaticity parameter is interpreted as a local measure of the…
The aim of this review paper is to expose a new state of matter exhibited by strongly correlated Fermi systems represented by various heavy-fermion (HF) metals, two-dimensional liquids like $\rm ^3He$, compounds with quantum spin liquids,…
Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, 3D coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
We use a nanofluidic system to investigate the emergence of thermally driven collective phenomena along a single polymer chain. In our approach, a single DNA molecule is confined in a nanofluidic slit etched with arrays of embedded…
We consider a disordered system of gapless fermions interacting with a singular transverse (2+1)-dimensional gauge-field. We study quantum corrections to fermion conductivity and show that they are very different from those in a Fermi…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
We use scanning tunneling microscopy (STM) and quasiparticle interference (QPI) imaging to investigate the low-energy orbital texture of single-layer FeSe/SrTiO$_3$. We develop a $T$-matrix model of multi-orbital QPI to disentangle…
Fluorescent nanodiamonds (fNDs) containing Nitrogen Vacancy (NV) centres are promising candidates for quantum sensing in biological environments. However, to date, there has been little progress made to combine the sensing capabilities of…
The blue-green phosphorescence/thermoluminescence is most commonly observed in diamonds following excitation at or above the indirect band gap and has been explained by a substitutional nitrogen-boron donor-acceptor pair recombination…