Related papers: Continuum states from time-dependent density funct…
The coupling constant dependence is derived in time-dependent {\em current} density functional theory. The scaling relation can be used to check approximate functionals and in conjunction with the adiabatic connection formula to obtain the…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…
Recently developed time-independent bound-state perturbation theory is extended to treat the scattering domain. The changes in the partial wave phase shifts are derived explicitly and the results are compared with those of other methods.
Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate…
The linear system of differential equations for determination of transmission and reflection amplytudes of scattered electron in the field of one dimensional arbitrary potential is obtained. It is shown that in general the scattering…
Time-dependent density functionals in principle depend on the initial state of the system, but this is ignored in functional approximations presently in use. For one electron it is shown there is no initial-state dependence: for any…
The scattering phase shift encodes a good amount of physical information which can be used to study resonances from scattering data. Among others, it can be used to calculate the continuum density of states and the collision time in a…
An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The general formulas to calculate the phase shifts of wave function of a particle scattering on a target formed by a pair of non-identical zero-range potentials are derived. It is shown that at asymptotically great distances from the target…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
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 have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
We introduce a new class of exchange-correlation potentials for a static and time-dependent Density Functional Theory of strongly correlated systems in 3D. The potentials are obtained via Dynamical Mean Field Theory and, for strong enough…
Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…