Related papers: Simple exchange-correlation potential with a prope…
Diffusion of electrons in a two-dimensional system with time-dependent random potentials is investigated numerically. In the absence of spin-orbit scattering, the conductivity shows universal weak localization correction. In the presence of…
We show that in two dimensions (2D) a systematic expansion of the self-energy and the effective interaction of the dilute electron gas in powers of the two-body T-matrix T_0 can be generated from the exact hierarchy of functional…
We briefly review the concept of scaling and how it occurs in quasielastic electron and neutrino scattering from nuclei, and then the particular approach to scaling in the short-time approximation. We show that, while two-nucleon currents…
In quantum mechanics, asymptotic degeneracy is often considered in the context of a particle in a symmetric double-well potential, and is the phenomenon whereby pairs of energy levels come together to form doubly degenerate levels in…
The adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation series has been recently shown to have a large coupling-strength expansion in terms of functionals of the Hartree-Fock density with a clear…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange-correlation functional. We define a conjugate potential…
Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
It is well known that in the gradient expansion approximation to density functional theory (DFT) the gradient and Laplacian of the density make interchangeable contributions to the exchange correlation (XC) energy. This is an arbitrary…
We derive an approximate local density functional for the exchange-correlation energy to be used in density-functional calculations of two-dimensional systems. In the derivation we employ the Colle-Salvetti wave function within the scheme…
In the asymptotic limit, the interlayer exchange coupling decays as $D^{-2}$, where $D$ is the spacer thickness. A systematic procedure for calculating the preasymptotic corrections, i.e., the terms of order $D^{-n}$ with $n \ge 3$, is…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack the jump experienced by the exact xc potential as the number…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
We prove local decay estimates for the wave equation in the asymptotically Euclidean setting. In even dimensions we go beyond the optimal decay by providing the large time asymptotic profile, given by a solution of the free wave equation.…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…