相关论文: Magnetic circular dichroism in real-time time-depe…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…
The longitudinal dipole response of a quantum dot has been calculated in the far-infrared regime using local spin density functional theory. We have studied the coupling between the collective spin and density modes as a function of the…
Using direct numerical simulations of three-dimensional magnetohydrodynamic (MHD) turbulence the spatio-temporal behavior of magnetic field fluctuations is analyzed. Cases with relatively small, medium and large values of a mean background…
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple…
Microscopic diffusion anisotropy ({\mu}A) has been recently gaining increasing attention for its ability to decouple the average compartment anisotropy from orientation dispersion. Advanced diffusion MRI sequences, such as double diffusion…
We present the classical electromagnetic theory framework of reflection of a light beam carrying Orbital Angular Momentum (OAM) by an in-plane magnetic structure with generic symmetry. Depending on the magnetization symmetry, we find a…
Atomic transitions of alkali metals for which the condition $F_e-F_g = \pm2$ is satisfied have null probability in a zero magnetic field, while a giant increase can occur when an external field is applied. Such transitions, often referred…
An implementation of the generalized time-dependent generator coordinated method (TD-GCM) is developed, that can be applied to the dynamics of small- and large-amplitude collective motion of atomic nuclei. Both the generator states and…
A first-principles theory of resonant magnetic scattering of x rays is presented. The scattering amplitudes are calculated using a standard time-dependent perturbation theory to second order in the electron-photon interaction vertex. In…
Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger…
Superadiabatic dynamical density functional theory (superadiabatic-DDFT), a first-principles approach based on the inhomogeneous two-body correlation functions, is employed to investigate the response of interacting Brownian particles to…
We argue that the magnetic circular dichroism (MCD) of the hard x-ray Raman scattering (XRS) could be used as an element selective probe of local spin polarization. The magnitude of the XRS-MCD signal is directly proportional to the local…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation…
A rigorous formulation of time-dependent current density functional theory (TDCDFT) on a lattice is presented. The density-to-potential mapping and the ${\cal V}$-representability problems are reduced to a solution of a certain nonlinear…
We apply the Lagrangian perturbation theory with time-dependent growth functions at second and third order of perturbation with the aim to model the effect of dynamical dark energy on redshift-space distortions. Our fiducial galaxy redshift…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on two approximations: i) fixing one- and…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
We apply time-dependent density functional theory to calculate the transverse magnetic susceptibility of bcc-Cr and Cr$_2$O$_3$, which constitute prototypical examples of antiferromagnets with itinerant and localized magnetic moments…