Related papers: A new approach to local hardness
We consider the spatially inhomogeneous non-cutoff Boltzmann equation with hard potentials in the non-perturbative setting. For initial data with polynomial decay in the velocity variable, we establish the local-in-time existence and…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…
Entanglement is one of the strongest quantum correlation, and is a key ingredient in fundamental aspects of quantum mechanics and a resource for quantum technologies. While entanglement theory is well settled for distinguishable particles,…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
A cardinal obstacle to understanding and predicting quantitatively the properties of solids and large molecules is that, for these systems, it is very challenging to describe beyond the mean-field level the quantum-mechanical interactions…
Mutual information between local stress and local non-affine deformation is proposed as a collective field variable quantifying the {\em local softness} of soft materials. The liquid-solid transition in a simple liquid is considered as a…
The chemical potential is defined as the work to quasi-statically add a particle to an equilibrium system. Inspired by this definition, we investigate how the work to add a particle to an active fluid depends on the activity, density, and…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
For fermions with degenerate single-particle energy levels, the usual relation between the total number of particles and the chemical potential $\mu $ is only satisfied for a specific number of particles, i.e. those leading to closed…
We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic…
We consider the use of the energy density for describing a localization of relativistic particles. This method is consistent with the causality requirements. The related positive operator valued measure is presented. The probability…
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
The eigenfunctions of electronic Hamiltonians determine the stable structures and dynamics of molecules through the local distributions of their densities. In this paper an a priori upper bound for such local distributions of the densities…
We give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given density…
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…
Local versions of measurability have been around for a long time. Roughly, one splits the notion of $\mu $-completeness into pieces, and asks for a uniform ultrafilter over $\mu $ satisfying just some piece of $\mu $-completeness. Analogue…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…