A5101957981- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Ethics in Clinical Research
- Problem Solving Skills Development
- Child and Adolescent Psychosocial and Emotional Development
- Spectroscopy and Quantum Chemical Studies
- Electronic Health Records Systems
- Inorganic Chemistry and Materials
- Chemical Thermodynamics and Molecular Structure
- Artificial Intelligence in Healthcare and Education
- Safety Systems Engineering in Autonomy
- Resilience and Mental Health
- Families in Therapy and Culture
- Advanced Physical and Chemical Molecular Interactions
- Scientific Computing and Data Management
- Software Testing and Debugging Techniques
- Catalysis and Oxidation Reactions
- Software Reliability and Analysis Research
Mannheim University of Applied Sciences
2023
University of Bayreuth
2014-2016
Ruhr University Bochum
2015-2016
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with compatible non-local correlation functional. The is by construction free one-electron self-interaction, respects constraints derived from uniform coordinate scaling, has correct asymptotic behavior xc density. contains one parameter that not determined ab initio. investigate whether it possible to construct yields accurate binding energies...
Electronic self-interaction poses a fundamental challenge in density-functional theory. It greatly limits, e.g., the physical interpretation of eigenvalues as electron removal energies. We here investigate whether local hybrid functionals that are designed to be free from one-electron lead occupied Kohn-Sham and orbitals approximate photoemission observables well. compare results ones global only partially counteract self-interaction, obtained with Perdew-Zunger-type correction. Furthermore,...
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among most prominent limitations many present-day density functionals. However, a one-electron self-interaction-free energy does not necessarily lead to correct long-range potential. This is shown here explicitly for local hybrid Furthermore, carefully studying ratio von Weizsäcker kinetic (positive) density, τW/τ, reveals that this ratio, which frequently serves as...
The vast and heterogeneous data being constantly generated in clinics can provide great wealth for patients research alike. quickly evolving field of medical informatics has contributed numerous concepts, algorithms, standards to facilitate this development. However, these difficult relationships, complex terminologies, multiple implementations present obstacles people who want get active the field. With a particular focus on conducted Germany, we our Viewpoint set 10 important topics...
Up to now, little is known about higher order cognitive abilities like social cognition and problem solving in alcohol-dependent patients. However, impairments these domains lead an increased probability for relapse are thus highly relevant treatment contexts.This cross-sectional study assessed distinct aspects of 31 hospitalized patients with alcohol use disorder (AUD) 30 matched healthy controls (HC). Three ecologically valid scenario-based tests were used gauge the ability infer mental...
There are several approximations to the exchange-correlation functional in density-functional theory, which accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal structures. Other designed describe potential-related processes, charge transfer photoemission. However, development a can serve two purposes simultaneously is long-standing challenge. Trying address it, we employ current work ensemble generalization...
<sec> <title>UNSTRUCTURED</title> The vast and heterogeneous data being constantly generated in clinics can provide great wealth for patients research alike. quickly evolving field of medical informatics has contributed numerous concepts, algorithms, standards to facilitate this development. However, these difficult relationships, complex terminologies, multiple implementations present obstacles people who want get active the field. With a particular focus on conducted Germany, we our...