exercises:2014_ethz_mmm:index
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| ====== Exercises ====== | ====== Exercises ====== | ||
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| + | The following exercises are part of the the course [[http:// | ||
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| ===== Lecture 1 ===== | ===== Lecture 1 ===== | ||
| - | - [[exercise: | + | - [[single_point_calculation|Single Point Energy Calculation]] |
| - | - [[exercise: | + | - [[geometry_optimization|Geometry Optimization]] |
| - | - [[exercise: | + | - [[nudged_elastic_band|Nudged Elastic Band]] |
| ===== Lecture 2 ===== | ===== Lecture 2 ===== | ||
| - | - [[exercise: | + | - [[c2h2_bond_energy|Bond Strength in a molecule]] |
| - | - [[exercise: | + | - [[alanine_dipeptide|Alanine dipeptide: Ramachandran plot]] |
| - | - [[exercise: | + | - [[alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]] |
| ===== Lecture 3 ===== | ===== Lecture 3 ===== | ||
| - | - [[exercise: | + | - [[surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]] |
| - | - [[exercise: | + | - [[surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]] |
| ===== Lecture 4 ===== | ===== Lecture 4 ===== | ||
| - | - [[exercise: | + | - [[MD_ala|Molecular dynamics of alanine dipeptide]] |
| - | - [[exercise: | + | - [[MD_slab|Molecular dynamics of Au 100 slab]] |
| ===== Lecture 5 ===== | ===== Lecture 5 ===== | ||
| - | - [[exercise: | + | - [[T_melting|Determination of melting temperature of copper from molecular dynamics]] |
| ===== Lecture 6 ===== | ===== Lecture 6 ===== | ||
| - | - [[exercise: | + | - [[basis_sets|Basis Sets]] |
| - | - [[exercise: | + | - [[reaction_energy|Reaction Energy]] |
| - | - [[exercise: | + | - [[mo_ethene|Molecular orbitals of Ethene]] |
| ===== Lecture 7 ===== | ===== Lecture 7 ===== | ||
| - | - [[exercise: | + | - [[dye_tio|Dye anchoring to TiO$_2$]] |
| ===== Lecture 8 ===== | ===== Lecture 8 ===== | ||
| - | - [[exercise: | + | - [[hfx_h2ion|Hartree-Fock exchange for the dihydrogen cation]] |
| - | - [[exercise: | + | - [[tio2_gap|TiO$_2$ Band Gap as a function of %hfx]] |
| - | - [[exercise: | + | - [[benzene_dimer|Binding Energy of the Benzene Dimer]] |
| ===== Lecture 9 ===== | ===== Lecture 9 ===== | ||
| - | - [[exercise: | + | - [[ls_scf| Linear scaling SCF]] |
| - | - [[exercise: | + | - [[wannier | Maximally Localized Wannier Functions]] |
| ===== Lecture 10 ===== | ===== Lecture 10 ===== | ||
| - | - [[exercise: | + | - [[infra_red | Infrared spectroscopy with MD ]] |
| - | - [[exercise: | + | - [[simple_stm | Simple STM images ]] |
| ===== Lecture 11 ===== | ===== Lecture 11 ===== | ||
| - | - [[exercise: | + | - [[UV | UV absorption spectroscopy of water ]] |
| - | - [[exercise: | + | - [[bs | band structure and DOS of graphene ]] |
| ===== Lecture 12 ===== | ===== Lecture 12 ===== | ||
| - | - [[exercise: | + | - [[monte_carlo_ice | Properties of Ice from Monte Carlo Simulations ]] |
| ===== Lecture 13 ===== | ===== Lecture 13 ===== | ||
| - | - [[exercise: | + | - [[nacl_md | Observer NaCl dissociation in water ]] |
| - | - [[exercise: | + | - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]] |
| ====== Brutus Cheat Sheet ====== | ====== Brutus Cheat Sheet ====== | ||
exercises/2014_ethz_mmm/index.1413377672.txt.gz · Last modified: 2020/08/21 10:14 (external edit)