exercises:2016_ethz_mmm:index
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exercises:2016_ethz_mmm:index [2016/02/03 10:12] – oschuett | exercises:2016_ethz_mmm:index [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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- | ===== 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]] | ||
- | ===== Lecture 5 (tentative) | + | ===== Lecture 5 ===== |
- | - [[T_melting|Determination of melting temperature of copper | + | - [[T_melting|Determination of melting temperature of a Lennard-Jones system |
- | ===== Lecture 6 (tentative) ===== | + | ===== Lecture 6 === |
- [[exercises: | - [[exercises: | ||
- [[nacl_md | Observer NaCl dissociation in water ]] | - [[nacl_md | Observer NaCl dissociation in water ]] | ||
- [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]] | - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]] | ||
- | ===== Lecture 7 (tentative) | + | ===== Lecture 7 ===== |
- [[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 8 (tentative) | + | ===== Lecture 8 ===== |
- [[dye_tio|Dye anchoring to TiO$_2$]] | - [[dye_tio|Dye anchoring to TiO$_2$]] | ||
- | ===== Lecture 9 (tentative) | + | ===== Lecture 9 ===== |
- [[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 10 (tentative) ===== | + | ===== Lecture 10 ===== |
- | - [[infra_red | Infrared spectroscopy with MD ]] | + | |
- | - [[simple_stm | Simple STM images ]] | + | |
- | + | ||
- | ===== Lecture 11 (tentative) | + | |
- [[ls_scf| Linear scaling SCF]] | - [[ls_scf| Linear scaling SCF]] | ||
- [[wannier | Maximally Localized Wannier Functions]] | - [[wannier | Maximally Localized Wannier Functions]] | ||
- | ===== Additional bonus exercises (tentative) | + | ===== Lecture 11 ===== |
- | - [[UV | UV absorption | + | - [[infra_red |
+ | - [[simple_stm | Simple STM images ]] | ||
+ | |||
+ | ===== Lecture 12 ===== | ||
- [[bs | band structure and DOS of graphene ]] | - [[bs | band structure and DOS of graphene ]] | ||
exercises/2016_ethz_mmm/index.1454494326.txt.gz · Last modified: 2020/08/21 10:15 (external edit)