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!