Related papers: Localized Orbital Description of Electronic Struct…
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…
We present the theory of orbital ordering in orbital-degenerate itinerant electron systems. After proposing the criterion of instability for orbital ordering or orbital density wave ordering, we find that the orbital and the spin-orbital…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
For decades, scientists have studied the intricate charge migration dynamics, where after ionization a localized charge distribution ("hole") migrates across the molecule on a femtosecond timescale. This has the potential for controlling…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
The possibility of realizing topological insulators by spontaneous formation of electronic superstructure is theoretically investigated in a minimal two-orbital model including both the spin-orbit coupling and electron correlations on a…
We consider periodic arrangements of metal nanostructures and study the effect of periodicity on the localised surface plasmon resonance of the structures within an electrostatic eigenmode approximation. We show that within this limit, the…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
We determine the wavefunctions of electrons bound to a positively charged mesoscopic metallic cluster covered by an insulating surface layer. The radius of the metal core and the thickness of the insulating surface layer are of the order of…
Based on standard perturbation theory, we present a full quantum derivation of the formula for the orbital magnetization in periodic systems. The derivation is generally valid for insulators with or without a Chern number, for metals at…
In this review, we discuss the electronic structure of finite quantal systems on the nanoscale. After a few general remarks on the many-particle physics of the harmonic oscillator -- likely being the most studied example for the many-body…
Porous metallic structures are regularly used in electrochemical energy storage devices as supports, current collectors or active electrode materials. Bulk metal porosification, dealloying, welding or chemical synthesis routes involving…
We study the compact localized scattering resonances of periodic and aperiodic chains of dipolar nanoparticles by combining the powerful Equitable Partition Theorem (EPT) of graph theory with the spectral dyadic Green's matrix formalism for…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend a choice of unitary transform known as a gauge…
The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the…
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent…