Related papers: Magnetic circular dichroism in real-time time-depe…
A computational expression for the Faraday A term of magnetic circular dichroism (MCD) is derived within coupled cluster response theory and alternative computational expressions for the B term are discussed. Moreover, an approach to…
As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules. The theory automatically satisfies sum rules and the Kramers-Kronig relation between…
It is proven that the sum rules for X-ray magnetic dichroism (XMCD) spectra that are used to separate spin and orbital contributions to the magnetic moment are formally correct for an arbitrary strength of electron-electron interactions.…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
We introduce a new class of exchange-correlation potentials for a static and time-dependent Density Functional Theory of strongly correlated systems in 3D. The potentials are obtained via Dynamical Mean Field Theory and, for strong enough…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
Electronic circular dichroism (ECD) is a powerful spectroscopical method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT)…
We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the…
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…
In this work we combine theory and experiment to study transient magnetic circular dichroism (tr-MCD) in the extreme ultraviolet spectral range (XUV) in bulk Co and CoPt. We use the \emph{ab-initio} method of real-time time-dependent…
We consider the electrons of a molecule in the adiabatic time-dependent density functional theory approximation. We establish the well-posedness of the time evolution and its linear response close to a non-degenerate ground state, and prove…
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…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of…
A real-space representation of the current response of many-electron systems with possible applications to x-ray nonlinear spectroscopy and magnetic susceptibilities is developed. Closed expressions for the linear, quadratic and third-order…
We make use of the time-dependent density functional theory to derive a new formally exact expression for the dc resistivity of metals with impurities. This expression takes fully into account the dynamics of electron-electron interactions.…
We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…
Electron magnetic circular dichroism (EMCD) is a powerful technique for estimating element-specific magnetic moments of materials on nanoscale with the potential to reach atomic resolution in transmission electron microscopes. However, the…
We report on a general method for the calculation of the frequency-dependent optical response of clusters based upon time-dependent density functional theory (TDDFT). The implementation is done using explicit propagation in the time domain…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…