Related papers: Time-dependent Kohn-Sham approach to quantum elect…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
The quantum electrodynamics in presence of background external fields is developed. Modern methods of local quantum physics allow to formulate the theory on arbitrarily strong possibly time-dependent external fields. Non-linear observables…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
In this work we review the mapping from densities to potentials in quantum mechanics, which is the basic building block of time-dependent density-functional theory and the Kohn-Sham construction. We first present detailed conditions such…
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…
We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green functions (NEGF). The energy of…
In time-dependent density-functional theory, exchange and correlation (xc) beyond the adiabatic local density approximation can be described in terms of viscoelastic stresses in the electron liquid. In the time domain, this leads to a…
We show that Liouville-von Neumann approach to quantum mechanical systems, which demands the existence of invariant operators, reproduces the time-dependent variational Gaussian approximation. We find the effective action of the…
Dealing with a generic time-local non-Markovian master equation, we define current and power to be process-dependent as in classical thermodynamics. Each process is characterized by a symmetry transformation, a gauge of the master equation,…
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…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
We employ the equal-time formulation of quantum field theory to derive effective kinetic theories, first for a weakly coupled non-relativistic Bose gas, and then for a strongly correlated system of self-interacting N-component fields. Our…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
We present a constructive derivation of a time-dependent deformation functional theory -- a collective variable approach to the nonequalibrium quantum many-body problem. It is shown that the motion of infinitesimal fluid elements (i.e. a…
How to introduce thermodynamics to quantum mechanics ? Among from numerous possibilities of solving this task, the simple choice is here: The conventional von Neumann equation deals with a density operator whose probability weights are time…
The structure of classical electrodynamics based on the variational principle together with causality and space-time homogeneity is analyzed. It is proved that in this case the 4-potentials are defined uniquely. On the other hand, the…
For time-dependent systems the wavefunction depends explicitly on time and it is not a pure state of the Hamiltonian. We construct operators for which the above wavefunction is a pure state. The method is based on the introduction of…
We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero crystal momentum added to a ground-state model semiconductor.…
One route to numerically propagating quantum systems is time dependent density functional theory (TDDFT). The application of TDDFT to a particular system's time evolution is predicated on V-representability which we have analyzed in a…
We study the Kohn-Sham scheme for the calculation of the steady state linear response to a harmonic perturbation that is turned on adiabatically. Although in general the exact time dependent exchange-correlation potential cannot be…