Related papers: A Local Representation of the Electronic Dielectri…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection…
We investigate the localization properties of independent electrons in a periodic background, possibly including a periodic magnetic field, as e.g. in Chern insulators and in Quantum Hall systems. Since, generically, the spectrum of the…
The concept of the electron localization function (ELF) is extended to two-dimensional (2D) electron systems. We show that the topological properties of the ELF in 2D are considerably simpler than in molecules studied previously. We compute…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
In a recent Letter, Dornheim et al. [PRL 125, 085001 (2020)] have investigated the nonlinear density response of the uniform electron gas in the warm dense matter regime. More specifically, they have studied the cubic response function at…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…
We investigate the AC conductivity of binary random impedance networks, with emphasis on its dependence on the ratio of the complex conductances of both phases. We propose an algorithm to determine the conductance of a finite network, in…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
A random matrix theory approach is applied in order to analyze the localization properties of local spectral density for a generic system of coupled quantum states with strong static imperfection in the unperturbed energy levels. The system…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
A statistical mechanics expression is derived for the space-dependent dielectric permittivity of a polar solvent near an interface. The asymptotic behaviour of this local permittivity is calculated in the low density limit, near a planar…
The acoustic excitations of the expanded metal solutions Li-NH$_3$ have been measured by inelastic X-ray scattering as a function of the electron density by changing the Li concentration. The dielectric functions of these model metals with…
We examine the localized mode and the transmission of plane waves across a capacitive impurity of strength $\Delta$, in a 1D bi-inductive electrical transmission line where the usual discrete Laplacian is replaced by a fractional one…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
We consider the dynamical electronic response function in theoretical frameworks that include nonlocal exchange interactions, such as the Bethe-Salpeter equation with the frequency independent approximation of the screened interaction,…
Polarization switching mechanisms in ferroelectric materials are fundamentally linked to local domain structure and presence of the structural defects, which both can act as nucleation and pinning centers and create local electrostatic and…
Electronic structure codes usually allow to calculate the work function as a part of the theoretical description of surfaces and processes such as adsorption thereon. This requires a proper calculation of the electrostatic potential in all…