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

Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework,…

Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of…

We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…

In this work we present a derivation of the real-time time-dependent orbital-optimized M{\o}ller-Plesser TDOMP2 and its biorthogonal companion, time-dependent non-orthogonal OMP2 (TDNOMP2), theory starting from the time-dependent…

The theory of the method of magnetic circular dichroism spectroscopy in reflected light (RMCD) has been developed using a simplified scheme without an analyzer, with the use of an additional mirror in the optical system and with the…

It is shown that the diagrammatic cluster expansion technique for equilibrium averages of spin operators may be straightforwardly extended to the calculation of time-dependent correlation functions of spin operators. We use this technique…

Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…

We describe the development of a broadband magneto-optical spectrometer with femtosecond temporal resolution. The absorption spectrometer is based on a white-light supercontinuum (ca. 320 - 750 nm) using shot-to-shot temporal and spectral…

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…

I show that the so-called causality paradox of time-dependent density functional theory arises from an incorrect formulation of the variational principle for the time evolution of the density. The correct formulation not only resolves the…

We calculate the energy deposition by very short laser pulses in SiO_2 (alpha-quartz) with a view to establishing systematics for predicting damage and nanoparticle production. The theoretical framework is time-dependent density functional…

Time-dependent spin density functional theory (TD-SDFT) allows the theoretical description of spin and magnetization dynamics in electronic systems from first quantum mechanical principles. TD-SDFT accounts for electronic interaction…

In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach…

The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…

I describe the Time-Dependent Superfluid Local Density Approximation, which is an adiabatic extension of the Density Functional Theory to superfluid Fermi systems and their real-time dynamics. This new theoretical framework has been applied…

The response of an extended periodic system to a homogeneous field (of wave-vector $q=0$) cannot be obtained from a $q=0$ time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply.…

The standard $\Lambda$CDM paradigm is complemented with a magnetized contribution whose effects on the anisotropies of the Cosmic Microwave Background (CMB) are assessed by means of a dedicated numerical approach. The accuracy on the…

Time-dependent (TD) density functional theory (TDDFT) promises a numerically tractable account of many-body electron dynamics provided good simple approximations are developed for the exchange-correlation (XC) potential functional (XCPF).…

Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…

Within time-dependent density functional theory, combined with the Korringa-Kohn-Rostoker Green functions, we devise a real space method to investigate spin dynamics. Our scheme enables one to deduce the Coulomb potential which assures a…