Related papers: Time-Dependent Multi-Component Density Functional …
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
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…
The dynamic response of an interacting electron system is determined by an extension of the relaxation-time approximation forced to obey local conservation laws for number, momentum and energy. A consequence of these imposed constraints is…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
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…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework,…
In magnetized capacitively coupled radio-frequency discharges operated at low pressure the influence of the magnetic flux density on discharge properties has been studied recently both by experimental investigations and in simulations. It…
We study non-linear adiabatic connection paths in density-functional theory using modified electron-electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allows to…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
Exciton polaritons in two-dimensional semiconductors inside microcavities are powerful platforms to explore hybrid light-matter quantum systems. Here, we study a macroscopic coherent population of the lowest energy state of…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
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 propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…
Many-body correlation plays a crucial role in the low-energy positron-molecule scattering dynamics. In the present work, we have integrated a recent model correlation potential, developed by Swann and Gribakin, with the single-center…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
A time-dependent inelastic electron transport theory for strong electron-phonon interaction is established via the equations of motion method combined with the small polaron transformation. In this work, the dissipation via electron-phonon…
We present a computational study of the laser-driven quantum dynamics of positronium (Ps), PsH, and PsCl at the time-dependent Hartree-Fock level of theory. To eliminate finite-basis effects and to properly capture continuum dynamics, we…