Related papers: A new approach to local hardness
Existence, uniqueness and stability of solutions is studied for a set of nonlinear fixed point equations which define self-consistent hydrostatic equilibria of a classical continuum fluid that is confined inside a container and in contact…
In the framework of the density functional theory a new electronegativity formulation via the Feynman-Kleinert path integral formalism in the markovian limit is proposed. The computation of the electronic density follows, in terms of…
In the framework of density functional theory a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativity values for a large number of elements. It…
The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to the main features of chemical bonding in molecular crystals. The local pressure is…
The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the…
In an earlier paper, W. Kohn had qualitatively introduced the concept of "nearsightedness" of electrons in many-atom systems. It can be viewed as underlying such important ideas as Pauling's "chemical bond," "transferability" and Yang's…
We present a microscopic theory for superconductivity in a magnetic field based on a local approximation approach. We derive an expression for free energy density $F$ as a function of temperature $T$ and vector potential {\bf a}, and two…
We demonstrate that the machine learning of density functionals allows one to determine simultaneously the equilibrium chemical potential across simulation datasets of inhomogeneous classical fluids. Minimization of a loss function based on…
The temperature of a physical system is operationally defined in physics as "that quantity which is measured by a thermometer" weakly coupled to, and at equilibrium with the system. This definition is unique only at global equilibrium in…
We introduce two new concepts, local homogeneity and local L^q-spectrum, both of which are tools that can be used in studying the local structure of measures. The main emphasis is given to the examination of local dimensions of measures in…
Apart from the Bell nonlocality, which deals with the correlations generated from the local input-output statistics, quantum theory exhibits another kind of nonlocality that involves the indistiguishability of the locally preparable set of…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
A theory and computational method are provided for the calculation of lipid membranes elastic parameters, which overcomes the difficulties of the existing approaches and can be applied not only to single-component but also to…
In previous work the parameter of glassiness was introduced to distinguish between a liquid and a glass, using a formal analogy with the quantum Bose system. The glassiness is defined in such a way that it is unity in a frozen system and…
Beginning from the semiclassical Hamiltonian, the Fermi pressure and Bohm potential for the quantum hydrodynamics application (QHD) at finite temperature are consistently derived in the framework of the local density approximation with the…
Although aqueous electrolytes are among the most important solutions, the molecular simulation of their intertwined properties of chemical potentials, solubility and activity coefficients has remained a challenging problem, and has…
The in-medium physics of heavy quarkonium is an ideal proving ground for our ability to connect knowledge about the fundamental laws of physics to phenomenological predictions. One possible route to take is to attempt a description of heavy…
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…
Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in…
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…