CP2K Summer School 2016

Material from the CP2K Summer School held at King's College London, 23rd-26th August 2016 is listed below.

• Introduction and Overview of CP2K, Iain Bethune
• Running CP2K Calculations, Iain Bethune
• Setting up computer accounts, Iain Bethune
• Introduction to Exercises, Iain Bethune
• Building CP2K, Iain Bethune
• Gaussian and (Augmented) Plane Waves Method, Matt Watkins
• SCF Methods - Diagonalisation & Orbital Transformation, Lianheng Tong
• Van der Waals and Hybrid Functionals, ASE interface to CP2K, Sanliang Ling
• Moving atoms - AIMD, geometry optimisation, Iain Bethune
• Beyond Hartree-Fock methods, Jan Wilhelm
• Multiscale modelling - mixed Hamiltonians and external fields, Matt Watkins
• Parallel Performance, Iain Bethune
• Excited States (To be added), Matt Watkins

• ARCHER Quick Reference Sheet
• Instructions for running Parallel Jobs on ARCHER

Introductory exercises:

• Calculating Energy and Forces using QuickStep
• Accuracy parameters: Converging CUTOFF and REL_CUTOFF
• Geometry optimisation in CP2K

Intermediate exercises:

• Geometry and cell optimization of NaCl clusters
• 'Surface Science' using local GGA functionals
• Ab initio MD of bulk liquid water
• Hybrid functionals and ADMM
• Wavefunction correlation: MP2 & RPA
• Linear scaling DFT
• QMMM using GEEP
• Excited States

Extended exercises:

• Metadynamics
• QM/MM
• Nudged Elastic Band
• Classical forcefields (CHARMM)