Related papers: Scaling Invariance of Density Functionals

A density function for an algebraic invariant is a measurable function on $\mathbb{R}$ which measures the invariant on an $\mathbb{R}$-scale. This function carries a lot more information related to the invariant without seeking extra data.…

We discuss a $\beta$-dependent family of electronic density scalings of the form $n_\lambda(\R)=\lambda^{3\beta+1}\; n(\lambda^\beta \R)$ in the context of density functional theory. In particular, we consider the following special cases:…

A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related…

We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…

Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…

The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…

One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…

Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…

We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…

An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…

Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…

We study effects of fluctuations on the mesoscopic length-scale on systems with mesoscopic inhomogeneities. Equations for the correlation function and for the average volume fraction are derived in the self-consistent Gaussian…

The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…

The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…

The electronic structure calculations based upon energy density functionals are highly successful and widely used both in solid state physics and quantum chemistry. Moreover, the Hohenberg-Kohn theorems and the Kohn-Sham method provide them…

The four types of homogeneity -- additive, multiplicative, exponential, and logarithmic -- are generalized as transformations describing how a function $f$ changes under scaling or shifting of its arguments. These generalized homogeneity…

Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…

The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting…

Density functional theory, when applied to systems with $T\neq 0$, is based on the grand canonical extension of the Hohenberg-Kohn-Sham theorem due to Mermin (HKSM theorem). While a straightforward canonical ensemble generalization fails,…

We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…