Related papers: Localized Orbital Description of Electronic Struct…

We investigate the dynamics in the logarithmic galactic potential with an analytical approach. The phase-space structure of the real system is approximated with resonant detuned normal forms constructed with the method based on the Lie…

We demonstrate a thermodynamic formulation to quantify defect formation energetics in an insulator under high electric field. As a model system, we analyzed neutral oxygen vacancies (color centers) in alkaline-earth-metal binary oxides…

Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions, yet have historically been discovered sporadically and generally been…

Deformations in piezoelectric materials lead to conduction effects, which are due to two contributions: the relative displacements of the ionic cores, and the so-called orbital polarization. This work is devoted to the rigorous derivation…

Previously reported formulation for electrons on curved periodic surfaces is used to analyze the band structure of an electron bound on the gyroid surface (the only triply-periodic minimal surface that has screw axes). We find that an…

This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…

This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin…

We present a generalization of the coupled dipole method to the scattering of light by arbitrary periodic structures. This new formulation of the coupled dipole method relies on the same direct-space discretization scheme that is widely…

We investigate the physical mechanisms for achieving an electrical control of conventional spin-singlet superconductivity in thin films by focusing on the role of surface orbital polarization. Assuming a multi-orbital description of the…

We introduce the electronic polarization originally defined in one-dimensional lattice systems to characterize two-dimensional topological insulators. The main idea is to use spiral boundary conditions which sweep all lattice sites in…

In this paper, we study several structural models of amorphous silicon, and discuss structural and electronic features common to all. We note spatial correlations between short bonds, and similar correlations between long bonds. Such…

In a tight binding framework, we analyze the characteristics of electronic states in strongly disordered materials (hopping sites are placed randomly with no local order) with tunneling matrix elements decaying exponentially in the atomic…

Complex and correlated quantum systems with promise for new functionality often involve entwined electronic degrees of freedom. In such materials, highly unusual properties emerge and could be the result of electron localization. Here, a…

Manipulating energy levels while controlling the electron localization is an essential step for many applications of confined systems. In this paper we demonstrate how to achieve electron localization and induce energy level oscillation in…

Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation…

We present a general electromagnetic description for dipoles confined to surfaces with oblique dipole moment orientations, extending the conventional in-plane (IP) and out-of-plane (OOP) treatments. This description is useful for describing…

We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B…

We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…

We elaborate on a geometric characterization of the electromagnetic properties of matter. A fundamental complex quantity, z_{L}, is introduced to study the localization properties of extended quantum systems. z_L, which allows us to…

An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground…