Related papers: Initial-state dependence in time-dependent density…
Density-functional theory requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role. A peculiar…
The density of states of a particle in a 2D area is independent both of the energy and form of the area only at the region of large values of energy. If energy is small, the density of states in the rectangular potential well essentially…
We study the dynamics of a tagged particle in an environment of point Brownian particles with hard-core interactions in an infinite one dimensional channel (a single-file model). In particular we examine the influence of initial conditions…
The initial time-dependence of a state in circumstances where it makes transitions to, or decay to, a second state has been investigated. In classical stochastic processes, the observed time dependence of transition or decay proportional to…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
We consider the electrons of a molecule in the adiabatic time-dependent density functional theory approximation. We establish the well-posedness of the time evolution and its linear response close to a non-degenerate ground state, and prove…
Using spin-density-functional theory, we study the electronic states of a two-dimensional parabolic quantum dot with up to N=58 electrons. We observe a shell structure for the filling of the dot with electrons. Hund's rule determines the…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
We demonstrate quantum resonance ratchets created with Bose-Einstein condensates exposed to pulses of an off-resonant standing light wave. We show how some of the basic properties of the ratchets are controllable through the creation of…
Based on the work of Gorling and that of Levy and Nagy, density-functional formalism for many Fermionic excited-states is explored through a careful and rigorous analysis of the excited-state density to external potential mapping. It is…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
It is possible to define a general initial state for a quantum field by introducing a contribution to the action defined at an initial-time boundary. The propagator for this theory is composed of two parts, one associated with the free…
Near-degenerate electronic structures remain a major challenge for conventional single-reference density functional theory (DFT). To address this problem, we propose time-dependent $\Delta$SCF (TD$\Delta$SCF), a novel linear-response scheme…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
It is shown that the ground-state energy as a functional solely of the electron density is determined by the asymptotic value of the derivative of the degree-one homogeneous extension of the universal density functional F[n] at the given…
The energies of a pair of strongly-interacting subsystems with arbitrary noninteger charges are examined from closed and open system perspectives. An ensemble representation of the charge dependence is derived, valid at all interaction…
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We consider the role of the reconstruction of the initial state in the deviation from exponential decay at short and long times. The long time decay can be attributed to a wave that was, in a classical-like, probabilistic sense, fully…