activity
20142021
most citedORBKIT - A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum Chemical Wavefunction Data

113 citations · 262 across the 12 of their papers we have counts for

collaborators

15 papers

physics.chem-ph2021

On the Geometric Potential and the Relationship between the Exact Electron Factorization and Density Functional Theory

Jakub Kocák, Eli Kraisler, Axel Schild

There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schrödinger e…

physics.chem-ph2021

Electronic quantum trajectories with quantum nuclei

Axel Schild

Quantum trajectory calculations for electrons are a useful tool in the field of molecular dynamics, e.g. to understand processes in ultrafast spectroscopy. They have, however, two…

physics.chem-ph2021

Charge-transfer steps in Density Functional Theory from the perspective of the Exact Electron Factorization

Jakub Kocák, Eli Kraisler, Axel Schild

When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociatio…

physics.chem-ph2020

Nonlocal mechanisms of attosecond interferometry in three-dimensional systems

Denis Jelovina, Armin Scrinzi, Hans Jakob Wörner +1

Attosecond interferometry (AI) is an experimental technique based on ionizing a system with an attosecond pulse train in the presence of an assisting laser. This assisting laser pr…

physics.chem-ph2020

The Geometric Potential of the Exact Electron Factorization: Meaning, significance and application

Jakub Kocák, Eli Kraisler, Axel Schild

The theoretical and computational description of materials properties is a task of utmost scientific and technological importance. A first-principles description of electron-electr…

physics.chem-ph2020★ 15 cited

Many-electron effects of strong-field ionization described in an exact one-electron theory

Jakub Kocák, Axel Schild

If one-electron observables of a many-electron system are of interest, a many-electron dynamics can be represented exactly by a one-electron dynamics with effective potentials. The…