Related papers: Time-dependent complete-active-space self-consiste…
By using stochastic ensembles of walkers in physical and in one-body Hilbert spaces the recently proposed time-dependent quantum Monte Carlo (TDQMC) method offers the unique capability to calculate one-body density matrices at fully…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
We propose a new scenario to apply IR-pump-XUV-probe schemes to resolving strong field ionization induced and attosecond pulse driven electron-hole dynamics and coherence in real time. The coherent driving of both the infrared laser and the…
Electron-core interactions play a key role in strong-field ionization and the formation of photoelectron spectra. We analyse the temporal dynamics of strong field ionization associated with these interactions using the time-dependent…
Background: Time-dependent techniques in nuclear theory often rely on mean-field or Hartree-Fock descriptions. Beyond mean-field dynamical calculations within the time-dependent density matrix (TDDM) theory have often invoked symmetry…
We introduce an individually fitted screened-exchange interaction for the time-dependent Hartree-Fock (TDHF) method and show that it resolves the missing binding energies in polymethine organic dye molecules compared to time-dependent…
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…
The domain of validity of the Coulomb-Corrected Strong Field Approximation (CCSFA) is going to be analyzed in relation to the semi-classical dynamics of electrons during ionization of hydrogen-like targets. Our analysis is limited to…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
We propose a semi-classical approach based on the Vlasov equation to describe the time-dependent electronic dynamics in a bulk simple metal under an ultrashort intense laser pulse. We include in the effective potential not only the ionic…
Precise control of the electron phase accumulated during its sub-cycle motion within intense laser fields is essential in strong-field physics, yet remains mostly indirect and complicated so far. In this Letter, we develop a novel approach…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
Time-dependent density functional theory is implemented in an all electron solid-state code for the case of fully non-collinear spins. We use this to study laser induced demagnetization in Fe, Co and Ni. It is shown that this…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
We introduce a thermofield-based formulation of the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method to study finite temperature effects on non-adiabatic quantum dynamics from a non-stochastic, wave-function…