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exercise [2014/05/23 13:39] oschuettexercises:2014_ethz_mmm:index [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ====== Exercises ====== ====== Exercises ======
  
-===== Lecture 1 =====+The following exercises are part of the the course [[http://www.vvz.ethz.ch/Vorlesungsverzeichnis/lerneinheitPre.do?semkez=2014S&lerneinheitId=90462 | Molecular and Materials Modelling]] held at ETH Zürich during the spring semester 2014. 
  
  
-  - [[exercise:single_point_calculation|Single Point Energy Calculation]] +===== Lecture 1 ===== 
-  - [[exercise:geometry_optimization|Geometry Optimization]] +  - [[single_point_calculation|Single Point Energy Calculation]] 
-  - [[exercise:nudged_elastic_band|Nudged Elastic Band]]+  - [[geometry_optimization|Geometry Optimization]] 
 +  - [[nudged_elastic_band|Nudged Elastic Band]]
  
 ===== Lecture 2 ===== ===== Lecture 2 =====
- +  - [[c2h2_bond_energy|Bond Strength in a molecule]] 
-  - [[exercise:c2h2_bond_energy|Bond Strength in a molecule]] +  - [[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_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]] 
-  - [[exercise: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]]
-  - [[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 ]] 
-  - [[exercise:bs | band structure and DOS of graphene ]]+  - [[bs | band structure and DOS of graphene ]] 
 ===== Lecture 12 ===== ===== Lecture 12 =====
-  - [[exercise:monte_carlo_ice | Properties of Ice from Monte Carlo Simulations ]]+  - [[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 ======
exercises/2014_ethz_mmm/index.1400852349.txt.gz · Last modified: 2020/08/21 10:14 (external edit)