Electron excitations in metal systems play an important role in many chemical and physical
phenomena. They are of paramount importance for energy transfer in photochemical …

The desorption of atoms or molecules from solid surfaces is a key step in heterogeneous
catalysis, photocatalysis, electrochemistry, and surface nanochemistry. The breaking of a …

Quantum computation is based on implementing selected unitary transformations
representing algorithms. A generalized optimal control theory is used to find the driving field …

A comprehensive approach to modeling open quantum systems consistent with
thermodynamics is presented. The theory of open quantum systems is employed to define …

The absorption of photons by an adsorbate/substrate complex may induce a wide range of
physical and chemical processes, such as desorption, dissociation and reactions. Although …

We present a unified and self-contained treatment of rational Krylov methods for
approximating the product of a function of a linear operator with a vector. With the help of …

A novel parallel algorithm for the integration of linear initial-value problems is proposed. This
algorithm is based on the simple observation that homogeneous problems can typically be …

We have performed a density functional study of the electronic structure, images and
vibrationally inelastic tunneling in the scanning tunneling microscope and vibrational …

WavePacket is an open-source program package for the numerical simulation of quantum-
mechanical dynamics. It can be used to solve time-independent or time-dependent linear …

The time evolution in open quantum systems, such as a molecular aggregate in contact with
a thermal bath, still poses a complex and challenging problem. The influence of the thermal …