Related papers: A new approach to local hardness
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-$Z$) limit for all matter, i.e, the kinetic energy becomes local. Exchange also becomes…
We present a formalism for local composite operators. The corresponding effective potential is unique, multiplicatively renormalizable, it is the sum of 1PI diagrams and can be interpreted as an energy-density. First we apply this method to…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row, even as…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
We focus on finding a coarse grained description able to reproduce the thermodynamic behavior of a molecular system by using mesoparticles representing several molecules. Interactions between mesoparticles are modelled by an interparticle…
Some recent attempts at measuring non local weak values via local measurements are discussed and shown to be less robust than standard weak measurements. A method for measuring some non local weak values via non local measurements (non…
The quantum entanglement entropy of the electrons in one-dimensional hydrogen molecule is quantified locally using an appropriate partitioning of the two-dimensional configuration space. Both the global and the local entanglement entropy…
We initiate the study of the duality theory of locally recoverable codes, with a focus on the applications. We characterize the locality of a code in terms of the dual code, and introduce a class of invariants that refine the classical…
Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal…
Starting from the static Fukuyama-Lee-Rice equation for a three-dimensional incommensurate charge density wave (CDW) in quasi one-dimensional conductors a solvable model for local phase pinning by impurities is defined and studied. We find…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
Many tools and techniques measure local structure in materials in contexts ranging from biology to geology. We provide a survey of those tools and metrics that are especially useful for analyzing particulate soft matter. The metrics we…
In this paper, a new physical notion, intensity, is introduced. The notion of intensity occurs in a special statistics, known as Gentile statistics, which is asymptotically close to ordinary thermodynamics. The introduction of the new…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
Static packings of frictional rigid particles are investigated by means of discrete element simulations. We explore the ensemble of allowed force realizations in the space of contact forces for a given packing structure. We estimate the…
We derive a general closed expression for the local pressure exerted onto the corrugated walls of a channel confining a fluid medium. When the fluid medium is at equilibrium the local pressure is a functional of the shape of the walls. It…
The local entropy of a nonequilibrium system of independent fermions is investigated, and analyzed in the context of the laws of thermodynamics. It is shown that the local temperature and chemical potential can only be expressed in terms of…