Related papers: Time-dependent density functional theory for many-…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An ultrashort delta-kick excitation…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…
Time-dependent density functionals in principle depend on the initial state of the system, but this is ignored in functional approximations presently in use. For one electron it is shown there is no initial-state dependence: for any…
The dynamics of a many-body system coupled to an external environment represents a fundamentally important problem. To this class of open quantum systems pertains the study of energy transport and dissipation, dephasing, quantum measurement…
Starting from the recently proposed dynamical exchange-correlation field framework, the equation of motion of the diagonal part of the many-electron Green function is derived, from which the spectral function can be obtained. The resulting…
The dissipative dynamics of many-electron systems interacting with a thermal environment has remained a long-standing challenge within time-dependent density functional theory (TDDFT). Recently, the formal foundations of open quantum…
A partial differential eigenvalue equation for the density displacement fields associated with electronic excitations is derived in the framework of density functional theory. Our quantum fluid-dynamical approach is based on a variational…
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…
We present a novel representation of coupled matter-photon systems that allows the application of many-body methods developed for purely fermionic systems. We do so by rewriting the original coupled light-matter problem in a…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
We demonstrate how the separation of the total energy of a self-bound system into a functional of the internal one-body Fermionic density and a function of an arbitrary wave vector describing the center-of-mass kinetic energy can be used to…