Related papers: A time-dependent Schr\"odinger equation for molecu…
X-ray photoemission from simple metals has been thoroughly studied, experimentally, and theoretically, in the frequency domain. Here we investigate the same problem in the time domain, with the ultimate purpose of improving the numerical…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Future ultrafast x-ray light sources might image ultrafast coherent electron motion in real-space and in real-time. For a rigorous understanding of such an imaging experiment, we extend the theory of non-resonant x-ray scattering to the…
We present a time-dependent extension of logarithmic perturbation theory for nonrelativistic quantum dynamics governed by the Schr\"odinger equation, in which the logarithm of the wave function is expanded in powers of a coupling constant.…
A wide range of ultrafast phenomena in various atomic, molecular and condense matter systems is governed by electron dynamics. Therefore, the ability to image electronic motion in real space and real time would provide a deeper…
The so-called Born-Huang ansatz is a fundamental tool in the context of ab-initio molecular dynamics, viz., it allows to effectively separate fast and slow degrees of freedom and thus treating electrons and nuclei at different mathematical…
A nonperturbative procedure of solving the time-dependent Schr\"odinger equation, called the multi-projection approach or phase dynamics of quantum mechanics, is derived and illustrated. In addition to introducing a method with that…
Solutions to the Schr\"{o}dinger equation are examined for a particle inside a cylindrical trap of a circular time-dependent cross-section. Analytical expressions for energy and momentum expectation values are derived with respect to the…
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme,…
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…
We present a program to simulate the dynamics of a wave packet interacting with a time-dependent potential. The time-dependent Schr\"odinger equation is solved on a one-, two-, or three-dimensional spatial grid using the split operator…
We propose a two-dimensional spectroscopic protocol for measuring the time-dependent coherences between the stationary states of a system induced by a time-dependent system-bath interaction. We also investigate the role of…
In this paper, we focus on a general class of Schr\"odinger equations that are time-dependent and quadratic in X and P. We transform Schr\"odinger equations in this class, via a class of time-dependent mass equations, to a class of solvable…
We introduce and describe the multiconfigurational time-depenent Hartree for indistinguishable particles (MCTDH-X) software. This powerful tool allows the investigation of ground state properties and dynamics of interacting quantum…
To solve the time-dependent Schr\"odinger equation in spatially inhomogeneous pulses of electromagnetic radiation, we propose an iterative semi-classical complex trajectory approach. In numerical applications, we validate this method…
We employ the R-matrix with time-dependence method to study attosecond angular streaking of F$^-$. Using this negative ion, free of long-range Coulomb interactions, we elucidate the role of short-range electron correlation effects in an…
RMT is a program which solves the time-dependent Schrodinger equation for general, multielectron atoms, ions and molecules interacting with laser light. As such it can be used to model ionization (single-photon, multi-photon and…
Correlation-function expressions are derived for the coherent nonlinear response of molecules to three resonant ultrafast pulses in the x-ray regime. The ability to create two-core-hole states with controlled attosecond timing in…
With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes simultaneously at the same or different atomic sites in a molecule has now become possible. Double core hole (DCH) X-ray emission is a new…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…