A5043140237- Machine Learning in Materials Science
- Advanced Chemical Physics Studies
- Perovskite Materials and Applications
- Environmental Conservation and Management
- Crystallography and molecular interactions
- Catalytic Processes in Materials Science
- Molecular Junctions and Nanostructures
- Semiconductor Quantum Structures and Devices
- Amino Acid Enzymes and Metabolism
- Mathematical Biology Tumor Growth
- Geological Studies and Exploration
- Gold and Silver Nanoparticles Synthesis and Applications
- nanoparticles nucleation surface interactions
- Methane Hydrates and Related Phenomena
- Hydrocarbon exploration and reservoir analysis
- Protein Structure and Dynamics
- Bacterial Genetics and Biotechnology
- Pancreatic function and diabetes
- Escherichia coli research studies
- Multiferroics and related materials
- Coastal and Marine Management
- Photorefractive and Nonlinear Optics
- Nonlinear Optical Materials Research
- Copper-based nanomaterials and applications
- Advanced Thermoelectric Materials and Devices
University of Bremen
2020-2025
University of Groningen
1995-2023
Royal Netherlands Institute for Sea Research
2023
Equinor (Norway)
2011
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various approximating density functional theory (DFT), such as the based tight binding (DFTB) extended method, it enables simulations of large systems long timescales with reasonable accuracy while being considerably faster typical than respective ab initio methods. Based on DFTB framework, additionally offers...
Abstract A regional net erosion map for the greater Barents Sea shows that different areas in region have been subject to magnitudes of uplift and erosion. Net values vary from 0 more than 3000 m. The processes important consequences petroleum systems. Reservoir quality, maturity source rocks migration hydrocarbons are affected by processes. Owing changes PVT conditions a hydrocarbon-filled structure, increase risk leakage expansion gas cap structure. Understanding timing re-migration has...
Abstract Palaeogeographic and tectono-stratigraphic considerations in the greater Barents Sea show that distribution of reservoirs hydrocarbon source rocks from Late Palaeozoic to Palaeogene can be related three tectonic phases. Firstly, Caledonain Orogeny caused uplift west, followed by eastward sediment across shelf, towards carbonate platforms east. Secondly Palaeozoic–Mesozoic Uralide induced east, causing widespread clastic deposition reversal pattern. Thirdly, major Mesozoic–Cenozoic...
Hydrogen desorption from Au(111) at a constant electrode charge has been studied by DFT-based tight binding theory (DFTB). Free energy curves have obtained molecular dynamics with umbrella sampling. The activation increases linearly the applied negative and decreases temperature, so that Butler-Volmer law does not hold in its strict form. is determined reorganization of accepting water molecule surroundings, which becomes more facile temperature. A separation free into chemical part an...
Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmons has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoretical modeling dynamical processes enables in-depth analyses complementing experimental investigations. Especially for plasmon-mediated chemical transformations, light absorption, conversion, electron-electron scattering, electron-phonon coupling occur simultaneously different timescales, making it very challenging...
Density functional tight binding (DFTB) is an approximate density based quantum chemical simulation method with low computational cost. In order to increase its accuracy, we have introduced a machine learning algorithm optimize several parameters of the DFTB method, concentrating on solids defects. The backpropagation was used reduce error between and DFT results respect training data set obtain adjusted Hamiltonian overlap matrix elements. Afterward, generalization capability trained model...
Density functional tight binding (DFTB) is a quantum chemical simulation method based on an approximate density theory (DFT), known for its low computational cost and comparable accuracy to DFT. For several years, the application of DFTB in organic photovoltaics (OPV) has been limited by absence appropriate set parameters that adequately account relevant elements necessary corrections. Here we have developed new parametrizations using hybrid functionals, including B3LYP CAM-B3LYP, OPV...
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general $1/(r\ensuremath{\varepsilon})$ asymptotic decay of the electrostatic interaction in dielectric environments. Major achievements SRSH include an improved description optical properties solids and correct prediction polarization-induced fundamental gap renormalization molecular crystals. The tight-binding method (DFTB) is approximate DFT that...
Abstract In modelling electrochemical interfaces it is important to treat electrode and electrolyte at the same level of theory. Density functional theory, which usually method choice, suffers from a distinct disadvantage: The inner potential calculated as average total electrostatic potential. This includes highly localized generated nuclei. resulting far too high, order 3.5 V, not relevant for electrochemistry. density based tight binding (DFTB) much smoother, stems atomic charge...
Global hybrid exchange-correlation energy functionals within generalized Kohn-Sham density functional theory have long been established as part of the standard repertoire for electronic structure calculations. Accurate band structures solids are indispensable a wide variety applications and should provide sound prediction phonon-induced gap renormalization at finite temperatures. We employ our previously introduced formalism general approximate tight-binding (DFTB) method to present insights...
This work reports a Benchmark Data set of Crystalline Organic Semiconductors to test calculations the structural and electronic properties these materials in solid state. The data contains 67 crystals consisting mostly rigid molecules with single dominant conformer, covering majority known types. experimental crystal structure is available for entire set, whereas zero-temperature unit cell volume can be reliably estimated subset 28 crystals. Using this subset, we benchmark r2SCAN-D3 PBE-D3...
A new, open source, parallel, stand-alone software package (Fortnet) has been developed, which implements Behler-Parrinello neural networks. It covers the entire workflow from feature generation to evaluation of generated potentials, coupled with higher-level analysis such as analytic calculation atomic forces. The functionality is demonstrated by driving training for fitted correction functions density functional tight binding (DFTB) method, are commonly used compensate inaccuracies...
Rhodobacter sphaeroides is chemotactic to glutamate and most other amino acids. In Escherichia coli , chemotaxis involves a membrane‐bound sensor that either binds the acid directly or interacts with binding protein loaded acid. R. thought require both uptake metabolism of Glutamate accumulated by cells via protein‐dependent system. To determine role transport in taxis, mutants were created Tn 5 insertion mutagenesis selected for growth presence toxic glutamine analogue γ‐glutamyl‐hydrazide....
Density Functional Tight-Binding (DFTB), an approximative approach derived from Theory (DFT), has the potential to pave way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB parameters enhance accuracy electronic band gap calculations in both 3D and 2D lead-iodide perovskites, at a significantly reduced computational cost relative state-of-the-art ab initio calculations. Our allow computing not only but also effective masses perovskite materials...
Accurate electronic bandstructures of solids are indispensable for a wide variety applications and should provide sound prediction phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced formalism general hybrid functionals within the approximate density functional method, DFTB, to present first insights into accuracy temperature dependent gaps obtained by dielectric-dependent global functional. The work targets prototypical group-IV semiconductors...
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general $1/(r\varepsilon)$ asymptotic decay of the electrostatic interaction in dielectric environments. Major achievements SRSH include an improved description optical properties solids and correct prediction polarization-induced fundamental gap renormalization molecular crystals. The tight-binding method (DFTB) is approximate DFT that bridges...