Related papers: Continuum states from time-dependent density funct…
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…
In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
We study the temporal response of the electric current in an electrolyte under a sudden switch on or switch off of an external electric field of arbitrary magnitude. We use Stochastic Density Functional Theory including hydrodynamic…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
Basic issues of the time-dependent density-functional theory are discussed, especially on the real-time calculation of the linear response functions. Some remarks on the derivation of the time-dependent Kohn-Sham equations and on the…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
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.…
Finite temperature density functional theory provides, in principle, an exact description of the thermodynamical equilibrium of many-electron systems. In practical applications, however, the functionals must be approximated. Efficient and…
We describe, within the framework of quantum electrodynamics, an interaction between a non-resonant hard x-ray pulse and an electronic system in the presence of a temporally periodic laser field driving electron dynamics in this system. We…
Scattering-type scanning near-field optical microscopy is a powerful imaging technique for studying materials beyond the diffraction limit. However, interpreting near-field measurements poses challenges in mapping the response of…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
Linear diffusions are used to model a large number of stochastic processes in physics, including small mechanical and electrical systems perturbed by thermal noise, as well as Brownian particles controlled by electrical and optical forces.…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
Tunneling through a localized barrier in a one-dimensional interacting electron gas has been studied recently using Luttinger liquid techniques. Stable phases with zero or unit transmission occur, as well as critical points with universal…
Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…
The coherent control of scattering processes is considered, with electron impact dissociation of H$_2^+$ used as an example. The physical mechanism underlying coherently controlled stationary state scattering is exposed by analyzing a…
Dispersion relations for the spectra of surface electron states on a dynamically deformed adsorbed surface of a monocrystal with the Zinc blende structure are received. It is established that the dependences of the band gap width and of the…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…