相关论文: Magnetic circular dichroism in real-time time-depe…

In this work we derive sum rules for orbital angular momentum(OAM) resolved electron magnetic chiral dichroism (EMCD) which enable the evaluation of the strength of spin and orbital components of the atomic magnetic moments in a crystalline…

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…

We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-field strength, the formulation allows us to test the range…

The dynamical transverse magnetic Kohn-Sham susceptibility calculated within time-dependent density functional theory shows a fairly linear behavior for a finite energy window. This observation is used to propose a scheme where the…

The logical structure and the basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT). It…

In the highly non-equilibrium conditions of laser induced spin dynamics magnetic moments can only be obtained from the spectral information, most commonly from the spectroscopy of semi-core states using the so-called x-ray magnetic circular…

Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…

Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…

The Runge-Gross [E. Runge, and E. K. U. Gross, Phys. Rev. Lett., 52, 997 (1984)] action functional of time-dependent density-functional theory leads to a well-known causality paradox, i.e., a perturbation of the electronic density in the…

We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…

Experimental investigations of ultrafast magnetization dynamics increasingly employ resonant magnetic spectroscopy in the ultraviolet spectral range. Besides allowing to disentangle the element-specific transient response of functional…

X-ray magnetic circular dichroism (XMCD) and X-ray magnetic linear dichroism (XMLD) are powerful spectroscopic techniques for probing magnetic properties in solids. In this study, we revisit the XMCD and XMLD sum rules within a complete…

To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem…

An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…

The x-ray magnetic circular dichroism (XMCD) sum rule yields an extremely useful ground-state observable, which provides a quantitative measure of spontaneous time-reversal symmetry breaking (T-breaking) in a given material. I derive here…

The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…

Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…

Time-dependent density-functional theory (TDDFT) is a powerful tool to study the non-equilibrium dynamics of inhomogeneous interacting many-body systems. Here we show that the simple adiabatic local-spin-density approximation for the…

A systematic ab-initio study within the framework of the local-spin-density approximation including spin-orbit coupling and an orbital-polarization term is performed for the spin and orbital moments and for the X-ray magnetic circular…