Related papers: Time-resolved spectroscopy in time dependent densi…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
An important class of resonance problems involves the study of perturbations of systems having embedded eigenvalues in their continuous spectrum. Problems with this mathematical structure arise in the study of many physical systems, e.g.…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master-equation with the well-known time-dependent density functional theory. The…
We prove a generalization of the van Leeuwen theorem towards quantum electrodynamics, providing the formal foundations of a time-dependent Kohn-Sham construction for coupled quantized matter and electromagnetic fields. Thereby we circumvent…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
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…
Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
We calculate the exact Kohn-Sham (KS) scalar and vector potentials that reproduce, within current-density functional theory, the steady-state density and current density corresponding to an electron quasiparticle added to the ground state…
We extend the Runge-Gross theorem for a very general class of Markovian and non-Markovian open quantum systems under weak assumptions about the nature of the bath and its coupling to the system. We show that for Kohn-Sham (KS)…
It has been known for some time that the exchange-correlation potential in time-dependent density functional theory is an intrinsically nonlocal functional of the density as soon as one goes beyond the adiabatic approximation. In this paper…
In this contribution we determine the exact solution for the ground-state wave function of a two-particle correlated model atom with harmonic interactions. From that wave function, the nonidempotent one-particle reduced density matrix is…
We analyze the electron transmission through a ballistic quantum dot which is connected to two quantum point contacts. We demonstrate that the transmission and reflection of this structure is determined by the transfer time of the…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Time-dependent density functional theory is thought to work well for the test cases of He and Be atoms. We perform a quantum defect analysis of the s, p, and d Rydberg states of Be with accurate ground state Kohn-Sham potentials. The s- and…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
We show that an asymmetric two-fermion two-site Hubbard model illustrates the essential features of long-range charge-transfer dynamics in a real-space molecule. We apply a resonant field that transfers one fermion from one site to the…