exercises:2014_ethz_mmm:index
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====== Exercises ====== | ====== Exercises ====== | ||
- | ===== Lecture 1 ===== | + | The following exercises are part of the the course [[http:// |
- | | + | ===== Lecture 1 ===== |
- | - [[exercise:geometry_optimization|Geometry Optimization]] | + | |
- | - [[exercise:nudged_elastic_band|Nudged Elastic Band]] | + | - [[geometry_optimization|Geometry Optimization]] |
+ | - [[nudged_elastic_band|Nudged Elastic Band]] | ||
===== Lecture 2 ===== | ===== Lecture 2 ===== | ||
- | + | | |
- | | + | - [[alanine_dipeptide|Alanine dipeptide: Ramachandran plot]] |
- | - [[exercise:alanine_dipeptide|Alanine dipeptide: Ramachandran plot]] | + | - [[alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]] |
- | - [[exercise:alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]] | + | |
===== Lecture 3 ===== | ===== Lecture 3 ===== | ||
- | + | | |
- | | + | - [[surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]] |
- | - [[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]] | + | - [[MD_ala|Molecular dynamics of alanine dipeptide]] |
- | - [[exercise:MD_slab|Molecular dynamics of Au 100 slab]] | + | - [[MD_slab|Molecular dynamics of Au 100 slab]] |
===== Lecture 5 ===== | ===== Lecture 5 ===== | ||
- | - [[exercise: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 ===== | ||
- | - [[exercise:basis_sets|Basis Sets]] | + | - [[basis_sets|Basis Sets]] |
- | - [[exercise:reaction_energy|Reaction Energy]] | + | - [[reaction_energy|Reaction Energy]] |
- | - [[exercise:mo_ethene|Molecular orbitals of Ethene]] | + | - [[mo_ethene|Molecular orbitals of Ethene]] |
===== Lecture 7 ===== | ===== Lecture 7 ===== | ||
- | - [[exercise:dye_tio|Dye anchoring to TiO$_2$]] | + | - [[dye_tio|Dye anchoring to TiO$_2$]] |
===== Lecture 8 ===== | ===== Lecture 8 ===== | ||
- | - [[exercise:hfx_h2ion|Hartree-Fock exchange for the dihydrogen cation]] | + | - [[hfx_h2ion|Hartree-Fock exchange for the dihydrogen cation]] |
- | - [[exercise:tio2_gap|TiO$_2$ Band Gap as a function of %hfx]] | + | - [[tio2_gap|TiO$_2$ Band Gap as a function of %hfx]] |
- | - [[exercise:benzene_dimer|Binding Energy of the Benzene Dimer]] | + | - [[benzene_dimer|Binding Energy of the Benzene Dimer]] |
===== Lecture 9 ===== | ===== Lecture 9 ===== | ||
- | - [[exercise:ls_scf| Linear scaling SCF]] | + | - [[ls_scf| Linear scaling SCF]] |
- | - [[exercise:wannier | Maximally Localized Wannier Functions]] | + | - [[wannier | Maximally Localized Wannier Functions]] |
===== Lecture 10 ===== | ===== Lecture 10 ===== | ||
- | - [[exercise:infra_red | Infrared spectroscopy with MD ]] | + | - [[infra_red | Infrared spectroscopy with MD ]] |
- | - [[exercise:simple_stm | Simple STM images ]] | + | - [[simple_stm | Simple STM images ]] |
===== Lecture 11 ===== | ===== Lecture 11 ===== | ||
- | - [[exercise:UV | UV absorption spectroscopy of water ]] | + | - [[UV | UV absorption spectroscopy of water ]] |
+ | - [[bs | band structure and DOS of graphene ]] | ||
+ | |||
+ | ===== Lecture 12 ===== | ||
+ | - [[monte_carlo_ice | Properties of Ice from Monte Carlo Simulations ]] | ||
+ | |||
+ | ===== Lecture 13 ===== | ||
+ | - [[nacl_md | Observer NaCl dissociation in water ]] | ||
+ | - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]] | ||
====== Brutus Cheat Sheet ====== | ====== Brutus Cheat Sheet ====== | ||
< | < | ||
you@brutusX ~$ module load new cp2k/ | you@brutusX ~$ module load new cp2k/ | ||
you@brutusX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out | you@brutusX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out | ||
- | you@brutusX ~$ bjob | + | you@brutusX ~$ bjobs |
JOBID USER STAT QUEUE FROM_HOST | JOBID USER STAT QUEUE FROM_HOST | ||
52338697 | 52338697 |
exercises/2014_ethz_mmm/index.1400236656.txt.gz · Last modified: 2020/08/21 10:14 (external edit)