Related papers: Approximate normalizations for approximate density…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
We establish necessary and sufficient conditions for the N-representability of the universal one-electron reduced density matrix functional. Functionals satisfying these conditions are guaranteed to yield variational upper bounds on the…
In this work, corrections for the Weyl law and Weyl conjecture in d dimensions are obtained and effects related to the polarization and area term are analyzed. The derived formalism is applied on the quasithermodynamics of the…
The exchange-correlation potential experienced by an electron in the free space adjacent to a solid surface or to a low-dimensional system defines the fundamental image states and is generally important in surface- and nano-science. Here we…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
We analyze a decomposition of the Coulomb electron-electron interaction into a long-range and a short-range part in the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study…
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…
Exact conditions have long been used to guide the construction of density functional approximations. But hundreds of empirical-based approximations tailored for chemistry are in use, many of which neglect these conditions in their design.…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham 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…
Within the infinite series of ring (or bubble) diagram approximation for the electronic self-energy as appropriate for the long-range Coulomb interaction, we calculate the density-dependent T=0 Fermi liquid quasiparticle effective mass…
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
It is shown how nucleon-nucleon potentials can be defined in N dimensions, using dimensional regularization to continue amplitudes. This provides an easy way to separate out contact ($\delta$-function) terms arising from renormalization. An…
Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range $\mathrm{erfc}(\mu r)/r$ approximation are explored. It is demonstrated that the results can be dramatically improved and the…
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…
Parity violating elastic electron-nucleus scattering provides an accurate and model independent measurement of neutron densities, because the $Z^0$ couples primarily to neutrons. Coulomb distortion corrections to the parity violating…