Related papers: Time-dependent Density Functional calculation of e…
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,…
The scattering of electromagnetic waves from obstacles with wave-material interaction in thin layers on the surface is described by generalized impedance boundary conditions, which provide effective approximate models. In particular, this…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
General formulas describing the multiple scattering of electron by polyatomic molecules have been derived within the framework of the model of non-overlapping atomic potentials. These formulas are applied to different carbon molecules, both…
To clarify the relation of energy shifts to scattering phase shifts in one-body and many-body problems, we examine their relation in a number of different situations. We derive, for a particle in a container of arbitrary shape with a…
Fixed energy inverse scattering theory has been used to define central and spin-orbit Schr\"odinger potentials for the scattering of 5 eV polarized electrons from Xe atoms. The results are typical for a range of such data; including…
In this work, the dynamics of dephasing (without relaxation) in the presence of a chaotic oscillator is theoretically investigated. The time-dependent density functional theory (TDDFT) framework was employed in tandem with the Lindblad…
Scattering of nonstationary electromagnetic fields from axially symmetrical bodies is numerically investigated. Simulations are performed using the time- and frequency-domain approaches. Computational results obtained for a finite perfectly…
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…
Diffusion of electrons in a two-dimensional system with time-dependent random potentials is investigated numerically. In the absence of spin-orbit scattering, the conductivity shows universal weak localization correction. In the presence of…
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged…
Diffusion of electrons in a two-dimensional system with time-dependent random potentials is investigated numerically. The correction to the conductivity due to inelastic scatterings by oscillating potentials is shown to be a universal…
Characterizing distinct electron wave packets is a basic task for solid-state electron quantum optics with applications in quantum metrology and sensing. A important circuit element for this task is a non-stationary potential barrier than…
The polarization properties of the elastic electron scattering on H-like ions are investigated within the framework of the relativistic QED theory. The polarization properties are determined by a combination of relativistic effects and spin…
We formulate an algebraic relativistic method of scattering for systems with spatially dependent mass based on the J-matrix method. The reference Hamiltonian is the three-dimensional Dirac Hamiltonian but with a mass that is…
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…
The scattering phase shift encodes a good amount of physical information which can be used to study resonances from scattering data. Among others, it can be used to calculate the continuum density of states and the collision time in a…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…