Related papers: Exact Constraint of Density Functional Approximati…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
A strict bidimensional (strict-2D) exact-exchange (EE) formalism within the framework of density-functional theory (DFT) has been developed and applied to the case of an electron gas subjected to a strong perpendicular magnetic field, that…
We study the power spectrum of dark matter density fluctuations in the framework of the Effective Field Theory of Large Scale Structures (EFTofLSS) up to three loop orders. In principle, several counter-terms may be needed to handle the…
Employing a limiting case of a conjecture for constructing piecewise separable-variables functions, the elements of the Pseudoanalytic Function Theory are used for numerically approaching solutions of the forward Dirichlet boundary value…
Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…
Resonance states in quantum chaotic scattering systems have a multifractal structure that depends on their decay rate. We show how classical dynamics describes this structure for all decay rates in the semiclassical limit. This result for…
We consider quantum decay and photofragmentation processes in open chaotic systems in the semiclassical limit. We devise a semiclassical approach which allows us to consistently calculate quantum corrections to the classical decay to high…
The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…
The focus of this article is the approximation of functions which are analytic on a compact interval except at the endpoints. Typical numerical methods for approximating such functions depend upon the use of particular conformal maps from…
Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…
We study the renormalization of the Fermi-liquid parameters in the vicinity of a density wave quantum phase transition, which should occur in MOSFET systems at low densities. First, using a perturbative RPA treatment of fluctuations, we…
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…
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
We propose a semi-classical approach based on the Vlasov equation to describe the time-dependent electronic dynamics in a bulk simple metal under an ultrashort intense laser pulse. We include in the effective potential not only the ionic…
We prove an approximate spectral theorem for non-self-adjoint operators and investigate its applications to second order differential operators in the semi-classical limit. This leads to the construction of a twisted FBI transform. We also…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
We investigate the particle and kinetic-energy densities for a system of $N$ fermions bound in a local (mean-field) potential $V(\bfr)$. We generalize a recently developed semiclassical theory [J. Roccia and M. Brack, Phys. Rev.\ Lett. {\bf…