A5028264934- Machine Learning in Materials Science
- Advanced NMR Techniques and Applications
- Solid-state spectroscopy and crystallography
- Perovskite Materials and Applications
- Electronic and Structural Properties of Oxides
- Cold Atom Physics and Bose-Einstein Condensates
- Surface Chemistry and Catalysis
- Graphene research and applications
- Quantum Chromodynamics and Particle Interactions
- Advanced Sensor and Energy Harvesting Materials
- Spectroscopy and Quantum Chemical Studies
- Electrochemical Analysis and Applications
- Radioactive element chemistry and processing
- Luminescence and Fluorescent Materials
Chalmers University of Technology
2021-2024
Nanosc (Sweden)
2024
Hybrid density functionals replace a fraction of an underlying generalized-gradient approximation (GGA) exchange description with Fock-exchange component. Range-separated hybrids (RSHs) also effectively screen the component and thus open door for characterizations metals adsorption at metal surfaces. The RSHs are traditionally based on robust GGA, such as PBE (Perdew J Pet al1996Phys. Rev. Lett.773865), example, implemented in HSE design (Heyd Jet al2003J. Chem. Phys.1188207). Here we define...
Abstract We present the idea and illustrate potential benefits of having a tool chain closely related regular, unscreened screened hybrid exchange–correlation (XC) functionals, all within consistent formulation van der Waals density functional (vdW-DF) method (Hyldgaard et al (2020 J. Phys.: Condens. Matter 32 393001)). Use this nonempirical XC functionals allows us to map when inclusion truly nonlocal exchange correlation is important. Here we begin mapping by addressing hard soft material...
We use first-principle density functional theory (DFT) to predict properties for semicrystalline polyvinyl fluoride (PVF) and compare with polyvinylidiene fluoride. note that the crystalline regions of PVF are complex in sense we lack a complete experimental characterization detailed atomic organization. therefore turn DFT both structure associated materials properties, illustrating possible work flow soft-matter modeling. rely on nonempirical consistent-exchange van der Waals version [K....
We present the idea and illustrate potential benefits of having a tool chain closely related regular, unscreened screened hybrid exchange-correlation (XC) functionals, all within consistent formulation van der Waals density functional (vdW-DF) method [JPCM 32, 393001 (2020)]. Use this nonempirical XC functionals allows us to map when inclusion truly nonlocal exchange correlation is important. Here we begin mapping by addressing hard soft material challenges: magnetic elements, perovskites,...