Related papers: Local descriptors of dynamic and nondynamic correl…
The development of differentiable invariant descriptors for accurate representations of atomic environments plays a central role in the success of interatomic potentials for chemistry and materials science. We introduce a method to generate…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
The aim of this work is to introduce the main concepts of Fractional Calculus, followed by one of its application to classical electrodynamics, illustrating how non-locality can be interpreted naturally in a fractional scenario. In…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
In this work we solve thermo-hydrodynamical equations considering a two dimensional electron system in the integer quantum Hall regime, to calculate the spatial distribution of the local electron temperature. We start from the…
We consider a class of quantum lattice models in $1+1$ dimensions represented as local quantum circuits that enjoy a particular "dual-unitarity" property. In essence, this property ensures that both the evolution "in time" and that "in…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
The main goal of the present paper is to convince that it is feasible to construct a `periodic orbit theory' of localization by extending the idea of classical action correlations. This possibility had been questioned by many researchers in…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
In contemporary scientific research, understanding the distinction between correlation and causation is crucial. While correlation is a widely used analytical standard, it does not inherently imply causation. This paper addresses the…
There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…
Understanding electron correlation is crucial for developing new concepts in electronic structure theory, especially for strongly correlated electrons. We compare and apply two different approaches to quantify correlation contributions of…
We address the question of the degree of spatial non-locality of the self energy in the iron-based superconductors, a subject which is receiving considerable attention. Using LiFeAs as a prototypical example, we extract the self energy from…
Shannon entropies of one- and two-electron atomic structure factors in the position and momentum representations are used to examine the behavior of the off-diagonal elements of density matrices with respect to the uncertainty principle and…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
A geometric interpretation for quantum correlations and entanglement according to a particular framework of emergent quantum mechanics is developed. The mechanism described is based on two ingredients: 1. At an hypothetical sub-quantum…
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…
According to Popescu's recent analysis [Phys. Rev. Lett. {\bf72}, 797 (1994)], {\it nonideal} measurements, rather than ideal ones, may be more sensitive to reveal nonlocal correlations between distant parts of composite quantum systems.…