Related papers: Application of time-dependent density functional t…
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 consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme,…
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…
Single-layer transition-metal dichalcogenides provide an unique intrinsic entanglement between the spin/valley/orbital degrees of freedom and the polarization of scattered photons. This scenario gives rise to the well-assessed optical…
We demonstrate that the fundamental causality principle being applied to strongly chiral artificial materials yields the generalized Kramers-Kronig relations for the observables -- circular dichroism and optical activity. The relations…
We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the…
Over the past two decades, metamaterials have led to an increasing number of biosensing and nanophotonic applications due to the possibility of a careful control of light propagating through subwavelength features. Chiral nanostructures…
We show that by nullifying the short-wave response to the long-wave excitation (local-field-effects), the adiabatic time-dependent density-functional theory (TDDFT) of optics of semiconductors and insulators can be brought into excellent…
Dark-field illumination is shown to make planar chiral nanoparticle arrangements exhibit circular dichroism in extinction analogous to true chiral scatterers. Circular dichrosim is experimentally observed at the maximum scattering of single…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
Molecular chirality is a key design property for many technologies including bioresponsive imaging, circularly polarized light detection and emission, molecular motors and switches. Imaging and manipulating the primary steps of transient…
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…
We report extremely strong optical activity and circular dichroism exhibited by subwavelength arrays of four-start-screw holes fabricated with one-pass focused ion beam milling of freely suspended silver films. Having the fourth order…
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…
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…
This paper gives an introduction to the Keldysh formalism, with emphasis on its usefulness in time-dependent density functional theory. In the first part we introduce the Keldysh contour and the one-particle Green function defined on this…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals (LASTO) basis and the cluster averaging method to compute the {\color{red}excitation} spectra of III-V ternary alloys with…
We show that quantum optimal control theory (OCT) and time-dependent density-functional theory (TDDFT) can be combined to provide realistic femtosecond laser pulses for an enhanced ionization yield in many-electron systems. Using the…
We propose an approach to sensitively probe the chirality of molecules by measuring their coherent optical absorption spectra. It is shown that quantum dynamics of the cyclic three-level chiral molecules driven by appropriately-designed…