Related papers: Magnetic circular dichroism in real-time time-depe…
Real-time simulations of laser-driven electron dynamics contain information about molecular optical properties through all orders in response theory. These properties can be extracted by assuming convergence of the power series expansion of…
Recent x-ray absorption experiments have demonstrated the possibility to accurately monitor the magnetism of metallic hetero-structures controlled via a time-independent perturbation caused for example by a static electric field. Using a…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped…
We revisit the derivation of the orbital magnetization formula for periodic crystals in current density functional theory (CDFT)[1]. Our new derivation computes the linear response of the energy density to a periodic magnetic field in the…
Magnetic circular dichroism (MCD) is a widely used spectroscopic technique which reveals valuable information about molecular geometry and electronic structure. However, the weak signal and the necessary strong magnets impose major…
We derive the spin-wave dynamics of a magnetic material from the time-dependent spin density functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry…
Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemistry. Despite the enormous potential of these methods, the…
Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, 3D coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We address and quantify the role of non-adiabaticity ("memory effects") in the exchange-correlation (xc) functional of time-dependent density functional theory (TDDFT) for describing non-linear dynamics of many-body systems. Time-dependent…
We derive four sum-rule expressions for spectra measured in electron energy-loss near edge structure experiments. These sum-rules permit the determination spin and orbital magnetic moments, spin-orbit interaction and number of states,…
Magnetic Circular Dichroism (MCD) is a standard technique for the study of magnetic properties of materials in synchrotron beamlines. We present here a new scattering geometry in the Transmission Electron Microscope through which MCD can be…
The electron density $n(\rb,t)$, which is the central tool of time-dependent density functional theory, is presently considered to be derivable from a one-body time-dependent potential $V(\rb,t)$, via one-electron wave functions satisfying…
We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic approximation of time-dependent density functional theory in modelling time-resolved charge transfer. We show that the model shares essential features…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Mirror isobars $^7$Li and $^7$Be are investigated in a dicluster model. The magnetic dipole moments and the magnetic dipole response to the continuum are calculated in this framework. The magnetic contribution is found to be small with…
The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency-dependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…
The spectrum of magnon excitations in magnetic materials can be obtained exactly from the transverse dynamic magnetic susceptibility, which is however in practice numerically expensive. Many ab initio approaches therefore consider instead…