exercises:2015_ethz_mmm:index
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| ====== Exercises ====== | ====== Exercises ====== | ||
| - | The following exercises are part of the the course [[ http:// | + | The following exercises are part of the the course [[http:// |
| - | ===== Lecture 1 (tentative) | + | ===== Lecture 1 ===== |
| - [[single_point_calculation|Single Point Energy Calculation]] | - [[single_point_calculation|Single Point Energy Calculation]] | ||
| - [[geometry_optimization|Geometry Optimization]] | - [[geometry_optimization|Geometry Optimization]] | ||
| - [[nudged_elastic_band|Nudged Elastic Band]] | - [[nudged_elastic_band|Nudged Elastic Band]] | ||
| - | ===== Lecture 2 (tentative) | + | ===== Lecture 2 ===== |
| - [[c2h2_bond_energy|Bond Strength in a molecule]] | - [[c2h2_bond_energy|Bond Strength in a molecule]] | ||
| - [[alanine_dipeptide|Alanine dipeptide: Ramachandran plot]] | - [[alanine_dipeptide|Alanine dipeptide: Ramachandran plot]] | ||
| - [[alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]] | - [[alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]] | ||
| - | ===== Lecture 3 (tentative) | + | ===== Lecture 3 ===== |
| - [[surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]] | - [[surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]] | ||
| - [[surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]] | - [[surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]] | ||
| - | ===== Lecture 4 (tentative) | + | ===== Lecture 4 ===== |
| - [[MD_ala|Molecular dynamics of alanine dipeptide]] | - [[MD_ala|Molecular dynamics of alanine dipeptide]] | ||
| - [[MD_slab|Molecular dynamics of Au 100 slab]] | - [[MD_slab|Molecular dynamics of Au 100 slab]] | ||
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| ===== Lecture 6 (tentative) ===== | ===== Lecture 6 (tentative) ===== | ||
| - | - [[exercises: | ||
| - | - [[nacl_md | Observer NaCl dissociation in water ]] | ||
| - | - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]] | ||
| - | |||
| - | ===== Lecture 7 (tentative) ===== | ||
| - [[basis_sets|Basis Sets]] | - [[basis_sets|Basis Sets]] | ||
| - [[reaction_energy|Reaction Energy]] | - [[reaction_energy|Reaction Energy]] | ||
| - [[mo_ethene|Molecular orbitals of Ethene]] | - [[mo_ethene|Molecular orbitals of Ethene]] | ||
| - | ===== Lecture | + | ===== Lecture |
| - [[dye_tio|Dye anchoring to TiO$_2$]] | - [[dye_tio|Dye anchoring to TiO$_2$]] | ||
| - | ===== Lecture | + | ===== Lecture |
| - [[hfx_h2ion|Hartree-Fock exchange for the dihydrogen cation]] | - [[hfx_h2ion|Hartree-Fock exchange for the dihydrogen cation]] | ||
| - [[tio2_gap|TiO$_2$ Band Gap as a function of %hfx]] | - [[tio2_gap|TiO$_2$ Band Gap as a function of %hfx]] | ||
| - [[benzene_dimer|Binding Energy of the Benzene Dimer]] | - [[benzene_dimer|Binding Energy of the Benzene Dimer]] | ||
| + | |||
| + | ===== Lecture 9 (tentative) ===== | ||
| + | - [[ls_scf| Linear scaling SCF]] | ||
| + | - [[wannier | Maximally Localized Wannier Functions]] | ||
| ===== Lecture 10 (tentative) ===== | ===== Lecture 10 (tentative) ===== | ||
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| ===== Lecture 11 (tentative) ===== | ===== Lecture 11 (tentative) ===== | ||
| - | - [[ls_scf| Linear scaling SCF]] | ||
| - | - [[wannier | Maximally Localized Wannier Functions]] | ||
| - | |||
| - | ===== Additional bonus exercises (tentative) ===== | ||
| - [[UV | UV absorption spectroscopy of water ]] | - [[UV | UV absorption spectroscopy of water ]] | ||
| - [[bs | band structure and DOS of graphene ]] | - [[bs | band structure and DOS of graphene ]] | ||
| + | |||
| + | ===== Lecture 12 (tentative) ===== | ||
| + | - [[monte_carlo_ice | Properties of Ice from Monte Carlo Simulations ]] | ||
| + | |||
| + | ===== Lecture 13 (tentative) ===== | ||
| + | - [[nacl_md | Observer NaCl dissociation in water ]] | ||
| + | - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]] | ||
| ====== Euler Cheat Sheet ====== | ====== Euler Cheat Sheet ====== | ||
exercises/2015_ethz_mmm/index.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1