Related papers: Time-dependent Density Functional calculation of e…
The electron density $n(\rb,t)$, which is the central tool of time-dependent density functional theory, is presently considered to be derivable from a one-body time-dependent potential $V(\rb,t)$, via one-electron wave functions satisfying…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding…
We determine the energy-dependent amplitude for elastic {\pi}{\pi} P-wave scattering in isospin-1 by computing part of the discrete energy spectrum of QCD in finite cubic boxes. We observe a rapidly rising phase shift that can be well…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
By minimizing the difference between the left- and the right-hand sides of the many-body time-dependent Schr\"{o}dinger equation with the Slater-determinant wave-function, we derive a non-adiabatic and self-interaction free time-dependent…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
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…
The cross section of elastic electron-proton scattering taking place in an electron gas is calculated within the Closed Time Path method. It is found to be the sum of two terms, one being the expression in the vacuum except that it involves…
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…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX) Kohn-Sham (KS) band structure and the adiabatic…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
We investigate the possibility to deduce momentum space properties from time-dependent density functional calculations. Electron and ion momentum distributions after double ionization of a model Helium atom in a strong few-cycle laser pulse…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
Distance-dependent phase shifts, amplitude functions, and radial wave functions for neutron-alpha elastic scattering are studied using the Variable Phase Approach. The microscopic KKNN potential is employed to calculate 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…
In this work, the transition matrix elements for inelastic electron--electron scattering are investigated. The angular part is given by spherical harmonics. For the weighted radial wave function overlap, analytic expressions are derived in…