Related papers: Time-dependent complete-active-space self-consiste…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
We present a time-dependent framework that combines a hybrid Gaussian-FEDVR basis with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) 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 construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
We have verified a mechanism for Raman excitation of atoms through continuum levels previously obtained by quantum optimal control using the multi-configurational time-dependent Hartree-Fock (MCTDHF) method. For the optimal control, which…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
The dispersive interaction between a two-level atom and a quantized field is studied. We consider besides a time dependent linear amplification and dissipative processes. In order to solve the master equation for this system, we use…
We formulate a time-dependent Fluctuating Local Field (TD-FLF) method for correlated fermion dynamics, extending the stationary FLF approach. The wavefunction is approximated as an ensemble of non-interacting states subject to a classical…
We investigate high-harmonic generation in closed systems, using the two-level atom as a simplified model. By means of a windowed Fourier transform of the time-dependent dipole acceleration, we extract the main contributions to this process…
Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational wave function-based calculations by…
We present a mean-field approach to simulating merging processes of two spherical collisionless stellar systems. This approach is realized with a self-consistent field (SCF) method in which the full spatial dependence of the density and…
We discuss harmonic generation in the case of laser field-dressed Hamiltonians that are invariant under so-called dynamical symmetry operations. Examples for such systems are molecules which exhibit a discrete rotational symmetry of order N…
A set of Mathematica functions is presented to model classically two of the most important processes in strong field physics, namely high-order harmonic generation (HHG) and above-threshold ionization (ATI). Our approach is based on the…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…
We study high-order harmonic generation (HHG) resulting from the illumination of plasmonic nanostructures with a short laser pulse. We show that both the inhomogeneities of the local electric field and the confinement of the electron motion…
High-harmonic generation by a highly non-linear interaction of infrared laser fields with matter allows for the generation of attosecond pulses in the XUV spectral regime. This process, well established for atoms, has been recently extended…
One of the main difficulties to efficiently generating high-order harmonics in long neutral-gas targets is to reach the phase-matching conditions. One issue is that the medium cannot be sufficiently ionized by the driving laser due to…
The emerging all-dielectric platform exhibits high-quality ($Q$) resonances governed by the physics of bound states in the continuum (BIC) that drives highly efficient nonlinear optical processes. Here we demonstrate the robust enhancement…