Related papers: Source-free exchange-correlation magnetic fields i…
Transfer-matrix methods are used to calculate spin-spin correlation functions ($G$), Helmholtz free energies ($f$) and magnetizations ($m$) in the two-dimensional random-field Ising model close to the zero-field bulk critical temperature…
Starting from exact expression for the dynamical spin susceptibility in the time-dependent density functional theory a controversial issue about exchange interaction parameters and spin-wave excitation spectra of itinerant electron…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
We compute the ground-state properties of finite systems of neutrons in an external harmonic trap, interacting via the Minnesota potential, using the "exact-exchange" form of orbital-dependent density functional theory. We compare our…
We calculate the exact Kohn-Sham (KS) scalar and vector potentials that reproduce, within current-density functional theory, the steady-state density and current density corresponding to an electron quasiparticle added to the ground state…
We present a novel functional for spin density functional theory aiming at the description of non-collinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference…
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 formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
On the basis of the zero-temperature grand canonical ensemble generalization of the energy E[N,N_s,v,B] for fractional particle N and spin N_s numbers, the energy surface over the (N,N_s) plane is displayed and analyzed in the case of…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…
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…
In time-dependent density-functional theory, exchange and correlation (xc) beyond the adiabatic local density approximation can be described in terms of viscoelastic stresses in the electron liquid. In the time domain, this leads to a…
We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
By using the two 4-dimensional potential formulation of electromagnetic (EM) field theory introduced in [1], we found that the SO(2) duality symmetric EM field theory can be reduced to the magnetic source free case by a special choice of…
In this letter we explore how the microscopic dynamics of charge transfer (CT) excitons are influenced by the presence of an external magnetic field in disordered molecular semiconductors. This influence is driven by the dynamic interplay…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…