Related papers: Nonlocality of Kohn-Sham exchange-correlation fiel…
We formulate diagrammatic rules for many-body perturbation theory which uses Kohn-Sham (KS) Green's functions as basic propagators. The diagram technique allows to study the properties of the dynamic nonlocal exchange-correlation (xc)…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
We present a nonlocal electrostatic formulation of nonuniform ions and water molecules with interstitial voids that uses a Fermi-like distribution to account for steric and correlation effects in electrolyte solutions. The formulation is…
Theories which have been used to describe the quantized electromagnetic field interacting with a nonlinear dielectric medium are either phenomenological or derived by quantizing the macroscopic Maxwell equations. Here we take a different…
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day density functionals. However, a one-electron…
We provide theoretical and numerical tools to quantitatively study the impact of nonlocality arising from free electrons in metals on the optical properties of metallo-dielectric multilayers. Though effects due to nonlocality are in general…
It is argued that the formal rules of correspondence between local observation procedures and observables do not exhaust the entire physical content of generally covariant quantum field theory. This result is obtained by expressing the…
It is of great interest to design and make materials in which ferroelectric polarisation is coupled to other order parameters such as lattice, magnetic and electronic instabilities. Such materials will be invaluable in next-generation data…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…
So far no mechanism is known, which could connect the two measurements in an Aspect-type experiment. Here, we suggest such a mechanism, based on the phase of a photon's field during propagation. We show that two polarization measurements…
We propose a novel approach to the problem of polarizabilities and dissociation in electric fields from the static limit of the Vignale-Kohn (VK) functional. We consider the response to the purely scalar part of the VK response…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
Light from any physical source diffracts over space, as spherical wavefronts grow and energy density is spread out. Diffractive effects pose fundamental limits to light-based technologies, including communications, spectroscopy, and…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
We extend a Gaussian model for the internal electrical potential of a two-dimensional Coulomb gas by a non-Gaussian measure term, which singles out the physically relevant configurations of the potential. The resulting Hamiltonian,…
Sub-dimensional localization, also known as directional localization, arises when 2d electrons are subject to a periodic potential and incommensurate magnetic field which cause them to become exponentially localized along one crystal axis,…
The classical Maxwell-Dirac and Maxwell-Klein-Gordon theories admit solutions of the field equations where the corresponding electric current vanishes in the causal complement of some bounded region of Minkowski space. This poses the…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…