Related papers: Optimized Effective Potential for Quantum Electrod…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…
The resonant interaction of laser light with atoms is analyzed from the time-dependent density functional theory perspective using a model Helium atom which can be solved exactly. It is found that in exact-exchange approximation the…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
We obtain an exact solution of the time-dependent Schroedinger equation for a two-electron system confined to a plane by an isotropic parabolic potential whose curvature is periodically modulated in time. From this solution we compute the…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…