exercises:2015_ethz_mmm:index
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| exercises:2015_ethz_mmm:index [2015/02/06 17:49] – external edit 127.0.0.1 | exercises:2015_ethz_mmm:index [2016/02/03 10:07] – oschuett | ||
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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 ===== | + | ===== Lecture 1 (tentative) |
| - [[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 ===== | + | ===== Lecture 2 (tentative) |
| - [[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 ===== | + | ===== Lecture 3 (tentative) |
| - [[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 ===== | + | ===== Lecture 4 (tentative) |
| - [[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 ===== | + | ===== Lecture 5 (tentative) |
| - [[T_melting|Determination of melting temperature of copper from molecular dynamics]] | - [[T_melting|Determination of melting temperature of copper from molecular dynamics]] | ||
| - | ===== Lecture 6 ===== | + | ===== 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 ===== | + | ===== Lecture 10 (tentative) |
| - | - [[ls_scf| Linear scaling SCF]] | + | |
| - | - [[wannier | Maximally Localized Wannier Functions]] | + | |
| - | + | ||
| - | ===== Lecture 10 ===== | + | |
| - [[infra_red | Infrared spectroscopy with MD ]] | - [[infra_red | Infrared spectroscopy with MD ]] | ||
| - [[simple_stm | Simple STM images ]] | - [[simple_stm | Simple STM images ]] | ||
| - | ===== Lecture 11 ===== | + | ===== 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 ===== | + | ====== Euler Cheat Sheet ====== |
| - | | + | For more information have a look at the [[http:// |
| - | ===== Lecture 13 ===== | ||
| - | - [[nacl_md | Observer NaCl dissociation in water ]] | ||
| - | - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]] | ||
| - | |||
| - | ====== Brutus Cheat Sheet ====== | ||
| < | < | ||
| - | you@brutusX | + | you@eulerX |
| - | you@brutusX | + | you@eulerX |
| - | you@brutusX | + | you@eulerX |
| JOBID USER STAT QUEUE FROM_HOST | JOBID USER STAT QUEUE FROM_HOST | ||
| - | 52338697 | + | 2955028 |
| - | you@brutusX | + | you@eulerX |
| - | Job <52338697> is being terminated | + | Job <2955028> is being terminated |
| </ | </ | ||
| - | <note tip> | + | <note tip> |
| * putty [[http:// | * putty [[http:// | ||
| * xming [[http:// | * xming [[http:// | ||
| * winscp [[http:// | * winscp [[http:// | ||
| </ | </ | ||
| + | |||
| + | |||
exercises/2015_ethz_mmm/index.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1