CP2K Open Source Molecular Dynamics

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====== Exercises ======

The following exercises are maintained by [[https://scholar.google.ch/citations?user=5PTTCWgAAAAJ&hl=en|Jinggang Lan]] (jinggang.lan@epfl.ch). 

  * [[code_structure| Code Structure]]
 
  * [[useful_tools | Useful Tools ]]

  * [[reading_list | Reading Lists]]

==== Stationary Point Optimization ====
  * [[geo_opt| Geometry Optimization]]
  
  * [[neb| Transition State Optimization via Nudged Elastic Band (NEB) Method]]

  * [[eos| Equation of States (EOS)]]

==== Calculations of Properties ====

  * [[pdos| Density of States]]

  * [[bs | Band Structure]]

  * [[wf| Workfunction]]

  * [[chg| Charge Density Difference]]

  * [[vib| Vibrational Analysis]]

==== Molecular Dynamics ====

  * [[ensemble| Ensembles (Lennard-Jones liquids)]]
  
  * [[exercises:2021_uzh_acpc2:ex02|Molecular Solution]]

  * [[aimd| Ab-initio Molecular Dynamics]]

  * [[sgcp| Second Generation Car-Parrinello Molecular Dynamics]]

  * [[pimd| Path-Integral Molecular Dynamics]]

  * [[i-pi| Run CP2K with I-PI]]

  * [[blue_moon| Blue Moon Ensemble]]

  * [[mtd| Metadynamics]]

==== Electronic Structure ====

  * [[gga| GGA, Meta-GGA and LIBXC]]

  * [[hfx| Hybrid Functional]]

  * [[vdw| van der Waals]]

  * [[wavefun| Wavefunction based Methods]]

==== Properties ====


  * [[tddft| Time-dependent Density Functional Theory]]
  
  * [[lr-tddft | XAS from Linear-response TDDFT]]

  * [[vdos | Velocity Density of States from AIMD]]

  * [[exercises:2019_conexs_newcastle:ex3| XAS from Transition Potential]]


==== Machine Learning ====

  * [[mlp| Machine Learning Potential]]