Related papers: Exact factorization of the time-dependent electron…
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much larger than those corresponding to nuclear motions, taking…
Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method for studying solids under photoexcitation, we develop a momentum-resolved real-time time…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
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…
We demonstrate the capabilities of time-dependent density functional theory (TDDFT) for strong-field, short wavelength (soft X-ray) physics, as compared to a formalism based on rate equations. We find that TDDFT provides a very good…
Calculations of the magnetic hyperfine structure rely on the input of nuclear properties -- nuclear magnetic moments and nuclear magnetization distributions -- as well as quantum electrodynamic (QED) radiative corrections for high-accuracy…
In this work we have calculated excitation energies and photoionization cross sections of Be and Ne in the exact-exchange (EXX) approximation of time-dependent density functional theory (TDDFT). The main focus has been on the frequency…
Some recent advances in the theoretical description of the Nucleon electromagnetic form factors, both in the space- and time-like regions, will be briefly illustrated. In particular, both the present stage of the lattice calculations and…
In this note we develop a fully explicit cut finite element method for the wave equation. The method is based on using a standard leap frog scheme combined with an extension operator that defines the nodal values outside of the domain in…
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
In this paper we present a novel approach to FEL simulations based on the decomposition of the electromagnetic field in a finite number of radiation modes. The evolution of each mode amplitude is simply determined by energy conservation.…
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the pi-pi* transition in ethylene. The…
The electric dipole moments (EDMs) of neutron-odd nuclei with even protons are systematically evaluated. We first derive the relation between the EDM and the magnetic moment operators by making use of the core polarization scheme. This…
Event shape observables have been widely used for precision QCD studies at various lepton and hadron colliders. We present the most accurate calculation of the transverse-energy-energy correlation event shape variable in deep-inelastic…
Diffraction of light at lateral inhomogenities is a central process in the near-field studies of nanoscale phenomena, especially the propagation of surface waves. Theoretical description of this process is extremely challenging due to…
Alpha emission from a nucleus is a fundamental decay process in which the alpha particle formed inside the nucleus tunnels out through the potential barrier. We describe alpha decay of $^{212}$Po and $^{104}$Te by means of the configuration…
The question of decoupling and freeze-out is reinvestigated and analysed in terms of transparent semi-classical decoupling formulae, which provide a smooth decoupling in time both, for single and two particle inclusive spectra. They…
Time-dependent nonequilibrium Green's functions (TDNEGF) are shown to provide a flexible, effective tool for the description of quantum mechanical single particle scattering on a spatially localized, time-dependent potential. Focusing on…