Related papers: iSURF: A family of infinite-time surface flux meth…
Calculating strong-field, momentum-resolved photoelectron spectra (PES) from numerical solutions of the time-dependent Schr\"odinger equation (TDSE) is a very demanding task due to the large spatial excursions and drifts of electrons in…
The time-dependent surface flux (t-SURFF) method is introduced for computing of strong-field infrared photo-ionization spectra of atoms by numerically solving the time-dependent Schr\"odinger equation on minimal simulation volumes. The…
We present a numerical implementation of the time-dependent surface flux (tSURFF) method [New J. Phys. 14, 013021 (2012)], an efficient computational scheme to extract photoelectron energy spectra, to the time-dependent multiconfiguration…
We discuss in depth the validity and limitations of a theoretical scheme to evaluate photo-electron spectra (PES) through collecting the phase oscillations at a given measuring point. Problems appear if the laser pulse is still active when…
The calculation of accurate photoelectron spectra (PES) for strong-field laser-atom experiments is a demanding computational task, even in single-active-electron approximation. The QPROP code, published in 2006, has been extended in 2016 in…
The time dependent surface flux (t-SURFF) method is extended to single and double ionization of two electron systems. Fully differential double emission spectra by strong pulses at extreme UV and infrared wave length are calculated using…
We analyze Photo-Electron Spectra (PES) for a variety of excitation mechanisms from a simple mono-frequency laser pulse to involved combination of pulses as used, e.g., in attosecond experiments. In the case of simple pulses, the peaks in…
Inverse photoelectron spectroscopy (IPES) is a powerful technique for probing the unoccupied electronic states of materials. It can be regarded as the inversion process of photoelectron spectroscopy (PES), which examines the occupied…
We present a novel theoretical approach to simulate spin, time and angular-resolved photoelectron spectroscopy (ARPES) from first principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures.…
Irradiation of solid surfaces with intense ultrashort laser pulses represents a unique way of depositing energy into materials. It allows to realize states of extreme electronic excitation and/or very high temperature and pressure, and to…
We introduce a novel spectral element method based on the ultraspherical spectral method and the hierarchical Poincar\'{e}-Steklov scheme for solving second-order linear partial differential equations on polygonal domains with unstructured…
We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that…
X-ray photoelectron spectroscopy (XPS) is a widely used technique for chemical analysis of solid surfaces, sensitive to the chemical environments of atoms via core-level binding energy shifts. While modern instruments allow experimental…
A new method for the analysis of the scattering rates from angle-resolved photoelectron spectroscopy (ARPES) is presented and described in details. It takes into account experimental instrumental resolution and finite temperature effects.…
A method is proposed for extracting ionization amplitudes from the solution of the time-dependent Schr\"odinger equation (TDSE) describing a system in a time-dependent external field. The method is a hybrid of two earlier developed methods,…
An embedding method for solving the time-dependent Schr\"odinger equation is developed using the Dirac-Frenkel variational principle. Embedding allows the time-evolution of the wavefunction to be calculated explicitly in a limited region of…
The time-dependent surface flux method developed for the description of electronic spectra [L. Tao and A. Scrinzi, New J. Phys. 14, 013021 (2012); A. Scrinzi, New J. Phys. 14, 085008 (2012)] is extended to treat dissociation and…
Streamers are ionization fronts that occur in gases at atmospheric and sub-atmospheric pressures. Numerical studies of streamers are important for practical applications but are challenging due to the multiscale nature of this discharge…
The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…