Related papers: Analytical infrared intensities for periodic syste…
An algorithm for calculating the spectral intensity of radiation due to the coherent addition of many particles with arbitrary trajectories is described. Direct numerical integration of the Lienard-Wiechert potentials, in the far-field, for…
In this paper, we propose and analyze a gradient flow based Kohn-Sham density functional theory. First, we prove that the critical point of the gradient flow based model can be a local minimizer of the Kohn-Sham total energy. Then we apply…
We report the dispersion coefficients for the interacting inert gas atoms with the alkali ions, alkaline earth ions and alkali atoms with their singly charged ions. We use our relativistic coupled-cluster method to determine dynamic dipole…
A Thomas-Fermi statistical analysis of Bader's interatomic surface developed in a previous work (L.Delle Site, Phys.Lett.A 286 61-64 (2001)) is here extended by considering exchange effects and electron density's inhomogeneity at basic…
For some insulators we present a procedure to determine an electronic density leading to a lower energy than that of the Kohn-Sham ground state.
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
We developed analytical technique for extracting the phase, visibility and amplitude information as needed for interferometric astrometry with the Space Interferometry Mission (SIM). Our model accounts for a number of physical and…
In this work we study the phase sensitivity of generic linear interferometric schemes using Gaussian resources and measurements. Our formalism is based on the Fisher information. This allows us to separate the contributions of the…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
For an analytic differential system in $\mathbb R^n$ with a periodic orbit, we will prove that if the system is analytically integrable around the periodic orbit, i.e. it has $n-1$ functionally independent analytic first integrals defined…
We investigate the bounds between normal or anomalous effective diffusion for inertial particles transported by parallel flows. The infrared behavior of the fluid kinetic-energy spectrum, i.e. the possible presence of long-range…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are…
We show how impurity atoms can measure moments of ultracold atomic gas densities, using the example of bosons in a one-dimensional lattice. This builds on a body of work regarding the probing of systems by measuring the dephasing of an…
Processes with almost periodic covariance functions have spectral mass on lines parallel to the diagonal in the two-dimensional spectral plane. Methods have been given for estimation of spectral mass on the lines of spectral concentration…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is…
Coulomb repulsion is taken into account to derive the thermodynamics of charged bosons in a random external potential. A simple analytical form of the partition function is proposed for the case of non-overlapping localised states (i.e. a…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. The recently developed adaptive local basis functions form an accurate and systematically improvable basis set for solving Kohn-Sham density…
The fact that the ground-state first-order density matrix for Bosons in a parabolic potential with interparticle harmonic interactions is known in exact form is here exploited to study collective excitations in the weak-coupling regime.…