Related papers: Time-dependent Kohn-Sham approach to quantum elect…
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…
A semiclassical Quantum Hydrodynamic model has been derived by taking the moments of the Wigner-Boltzmann equation. For the first time, the closure has been achieved by the use of the momentum shifted version of all order quantum corrected…
The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…
A general quantum adiabatic theorem with and without the time-dependent orthogonalization is proven, which can be applied to understand the origin of activation energies in chemical reactions. Further proofs are also developed for the…
To obtain the basis for combining various many-body techniques to QED in a consistent manner, we investigate the theory of quantum electrodynamical self-consistent fields. The reserch interest was born mainly of the electronic structure…
We develop quantum electrodynamics into a kinetic-theory-like evolution equation for electrons, positrons and photons. To keep the "collision rules" simple, we make use of longitudinal and temporal photons in addition to the usual…
By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist…
An efficient algorithm for time propagation of the time-dependent Kohn-Sham equations is presented. The algorithm is based on dividing the Hamiltonian into small time steps and assuming that it is constant over these steps. This allows for…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
Quantum hydrodynamics is a formulation of quantum mechanics based on the probability density and flux (current) density of a quantum system. It can be used to define trajectories which allow for a particle-based interpretation of quantum…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…
Many application models in quantum physics and chemistry require to control multi-electron systems to achieve a desired target configuration. This challenging task appears possible in the framework of time-dependent density functional…
In this paper, we present a theory of quantum electrodynamics with nonlocal interaction, a main characteristic of the theory is that a charged particle situated x^{mu} interacts with electromagnetic field situated y^{mu}, where…
We apply the time-dependent current-density functional theory to the study of the relaxation of a closed many-electron system evolving from an non-equilibrium initial state. We show that the self-consistent unitary time evolution generated…
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely…
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…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
We present a local control scheme to construct the external potential v that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. The numerical method is efficient and stable…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…