Related papers: Exchange-correlation potential for Current Density…
The dynamic response of an interacting electron system is determined by an extension of the relaxation-time approximation forced to obey local conservation laws for number, momentum and energy. A consequence of these imposed constraints is…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
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…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
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,…
The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution (range separation) is a successful…
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged…
Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
The dynamics of strongly interacting trapped dilute Fermi gases (dilute in the sense that the range of interatomic potential is small compared with inter-particle spacing) is investigated in a single-equation approach to the time-dependent…
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…
A time-dependent current-density-functional theory for many-particle systems in interaction with arbitrary external baths is developed. We prove that, given the initial quantum state $|\Psi_0>$ and the particle-bath interaction operator,…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
We present theoretical models for the time-dependent voltage of an electrochemical cell in response to a current step, including effects of diffuse charge (or "space charge") near the electrodes on Faradaic reaction kinetics. The full model…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
The electron-positive fermion gas in three dimensions and $T=0$ is modeled as two independent fermion gases interacting via the coulomb interaction. The main advantage of the simple model is that all existing results from the electron gas…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
Most treatments of electron-electron correlations in dense plasmas either ignore them entirely (random phase approximation) or neglect the role of ions (jellium approximation). In this work, we go beyond both these approximations to derive…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…