Related papers: Analyticity of the density of electronic wavefunct…
For a hyperbolic fully augmented link in $S^3$, its \emph{FAL volume density} is the ratio of its volume to the number of augmentations. We show that the set of FAL volume densities is dense in $[2\voct, 10\vtet)$, but discrete in…
The description of the electron wavefunctions in atoms is generalized to the fractional Fourier series. This method introduces a continuous and infinite number of chirp basis sets with linear variation of the frequency to expand the…
We show that electronic wave functions Psi of atoms and molecules have a representation Psi=F*phi, where F is an explicit universal factor, locally Lipschitz, and independent of the eigenvalue and the solution Psi itself, and phi has…
Hyperfine structures of the triplet $n^3S-$states in the four-electron Be-atom(s) and Be-like ions are considered. It is shown that to determine the hyperfine structure splitting in such atomic systems one needs to know the triplet electron…
Relativistic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing a complete and accurate, global description of nuclear ground states and collective excitations. Guided by the medium…
We show by a statistical analysis of high-resolution scanning tunneling microscopy (STM) experiments, that the interpretation of the density of electron charge as a statistical quantity leads to a conflict with the Heisenberg uncertainty…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…
We show that in quantum dots the physical quantities probed by local tunneling spectroscopies, namely the quasi-particle wavefunctions of interacting electrons, can considerably deviate from their single-particle counterparts as an effect…
The wavefunction in quantum field theory is an invaluable tool for tackling a variety of problems, including probing the interior of Minkowski spacetime and modelling boundary observables in de Sitter spacetime. Here we study the analytic…
It is shown that the DFT exchange and correlation functionals satisfy an expression that couples exchange and correlation functionals and functional derivatives evaluated at three different densities and for two particle numbers. This…
Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more…
In heavy atoms and molecules, on the distances $a \gg Z^{-1}$ from all of the nuclei (with a charge $Z_m$) we prove that $\rho_\Psi (x)$ is approximated in $L^p$-norm, by the Thomas-Fermi density.
Polymorphs are distinct structural forms of the same compound and offer unique opportunities to tailor material properties without altering chemical composition. In particular, the polymorphs of WO$_3$ have been widely explored for their…
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…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities'': the ordinary electron density, the…
The nonrelativistic wavefunction of a quantum state that contains all its information is derived directly from the effective quantum fields of the standard model of particle physics, which are the fundamental elements of reality of the…
We propose a simple density functional expression for the upper bound of the kinetic energy for electronic systems. Such a functional is valid in the limit of slowly varying density, its validity outside this regime is discussed by making a…