Amsterdam Modeling Suite workshop: advanced exercises
Pick a few exercises according to your research interests. Let us know if you want to try out other features.
Chemical Bonding Analysis and properties
- Fragment analysis, starting point for energy decomposition analysis (EDA) and ETS-NOCV
- Chemical Bonding with ADF, workshop by Paul Jerabek: slides, input/output files
- Molecular & periodic EDA (Marc Raupach), xyz files: 2sqrtX2sqrt_struc.xyz, 2X2_struc.xyz, sqrtXsqrt_struc.xyz
- Periodic EDA with BAND (including unrestricted NOCV)
- ETS-NOCV workshop Marburg May 2015, slides, exercises by Mariusz Mitoraj
- Charge transfer integrals: electron & hole mobilities
- Closing the band gap: electric field effect on 2D semiconductors
- Caffeine Bader (AIM) analysis, Benzene NBO visualization and occupations
- Visualization of densities, orbitals, potentials, …
- Fukui functions and the dual descriptor
- Band structures, DOS, crystal orbitals, of NaCl
- Magnetism and band structures via the Quantum ESPRESSO interface
- Widening the band gap of NiO with DFT+U
Relativistic Effects and Spectroscopy
- NEXAFS calculations (workflow and examples)
- LFDFT for f2-d1f1 transitions (input files Pr3+ in LiYF4): phosphorescence-converted WLEDs
- Predicting phophorescent lifetimes for OLED emitters with SO-TDDFT
- Vibrational progression Pt phosphorescent emitter for OLEDs
- Relativistic NMR calculations: hydrogen halide series
- Response calculations for a 2D semiconductor (MoS2)
- Properties from Marcel Swart’s workshop: UV/VIS, IR, NMR, spin-state splittings, Mössbauer, NQCC
- Try to reproduce the relativistic effects observed for (IR, NMR, and UV/VIS) spectra of (Ph)3Bi by Berger et al.
Multiple Jobs, Multi-Level, Multiple Compounds
- Generating a batch of jobs and collecting results: Basis set effects for NH3 geometry
- Multi-level principles: regions, QUILD, QMMM, quality per region
- Multiple molecules, conformers, multiple methods
Structure and Reactivity
- Spin coupling in Fe4S4 cluster
- HCN Isomerization Reaction
- Tips, tricks, examples and exercises for finding Transition States (pdf, input files)
- TS Search with ASE using the Nudged Elastic Band method
- Charge transport with NEGF (+DFTB)
- Difficult exercises from Marcel Swart’s workshop: solvent effects, interaction energies, TS with symmetry
- Transition state search for a surface reaction: hydrogen dissociation on a Li slab
ReaxFF Tutorials
- Advanced ReaxFF: parameterization, GCMC, fbMC
- Li ion diffusion with ReaxFF in lithium-sulfide batteries
COSMO-RS Tutorials
- COSMO result files
- Overview: parameters and analysis
- Overview: properties: vapor pressures, logP, VLE, etc.
- The COSMO-RS compound database
- pKa values
- Ionic Liquids
You can also check out the teaching materials. Let us know if you have any specific requests or interests. We love to discuss your research problems!