Related papers: Time-dependent Kohn-Sham approach to quantum elect…
Proofs are given that the quantum-mechanical description of the LC -circuit with a time dependent external source can be readily established by starting from a more general discretization rule of the electric charge. For this purpose one…
Exact solutions of time-dependent Schr\"odinger equation in presence of time-dependent potential is defined by point transformation and separation of variables. Energy and Heisenberg uncertainty relation are pursued for time-independent…
We revisit Kohn-Sham time-dependent density-functional theory (TDDFT) equations and show that they derive from a canonical Hamiltonian formalism. We use this geometric description of the TDDFT dynamics to define families of symplectic…
An approximation-free, numerically efficient algorithm is presented for the Hamiltonian eigen-states of the Stark-Hydrogen problem describing a quantum particle exposed to the central Coulomb force and a homogeneous external field. As an…
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…
We unify two widely different approaches to understanding the infrared behaviour of quantum chromodynamics (QCD), one essentially phenomenological, based on data, and the other computational, realised via quantum field equations in the…
The wide-spread opinion is that original quantum mechanics is a reversible theory, but this statement is only true for undecomposed systems, that are those systems which sub-systems are out of consideration. Taking sub-systems into account,…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
We propose a time-dependent approach to investigate the motion of electrons in quantum pump device configurations. The occupied one-particle states are propagated in real time and used to calculate the local electron density and current. An…
This work establishes the algebraic structure of the Kohn-Sham equations to be solved in a density formulation of electron and phonon dynamics, including the superconducting order parameter. A Bogoliubov transform is required to diagonalize…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
In this work, the dynamics of dephasing (without relaxation) in the presence of a chaotic oscillator is theoretically investigated. The time-dependent density functional theory (TDDFT) framework was employed in tandem with the Lindblad…
We argue that the definition of the thermodynamic work done on a charged particle by a time-dependent electromagnetic field is an open problem, because the particle's Hamiltonian is not gauge-invariant. The solution of this problem demands…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
In this paper we focus on energy flows in simple quantum systems. This is achieved by concentrating on the quantum Hamilton-Jacobi equation. We show how this equation appears in the standard quantum formalism in essentially three different…
Mejia-Rodriguez and Trickey recently proposed a procedure for removing the explicit dependence of meta-GGA exchange-correlation energy functionals $E_{\rm xc}$ on the kinetic energy density $\tau$. We present a simple modification to this…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
It is demonstrated how all the mechanical equations of classical electrodynamics (CEM) may be derived from only Coulomb's inverse square force law, special relativity and Hamilton's Principle. The instantaneous nature of the Coulomb force…
A theoretical description of quantum mechanical steady states is developed. Applications for simple quantum mechanical systems described in terms of coupled level structures yield a formulation equivalent to time independent scattering…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…