CP2K User Tutorial 2017 on "Advanced ab-initio MD methods"

The CP2K User Tutorial 2017 on “Advanced ab-initio MD methods”, will be held on July 12-14, 2017 at University of Zurich (Campus Irchel).

The goal of this CP2K tutorial is to provide to researchers and students in the field of molecular simulations a survey of the most relevant computational MD tools implemented within the CP2K program package.

• Hybrid-functionals and calculation of exact exchange.
• Correlations methods (RI-MP2/RI-RPA).
• GW.
• Multiple-time-step and path-integral MD.
• Monte-Carlo-sampling.

The tutorial will be held at University of Zurich, Campus Irchel, Switzerland. All lectures and hands-on sessions will be given in plenary room Y34-K01 (view). The time-table and program are listed below. Accommodations, breakfast and dinner are not provided, but recommendations can be given on request. Please stay tuned by reloading this page from time-to-time.

There will be a (partial) refunding available for members of MARVEL and UK-based researchers. The conditions will be made public soon.

• For UK-based researchers: (partial) financial support is available from the EPSRC-funded CP2K-UK project. Please register for the tutorial, add 'EPSRC' to your affiliation and then email Iain Bethune with an estimate of your travel costs. Do not book travel until you have received confirmation of funding.

• NCCR-MARVEL researchers can get funding from the MARVEL project. Please register for the tutorial and add 'MARVEL' to your affiliation.

The registration will open on Tuesday, 16th May 2017 and close on Wednesday, 31st May 2017. Please send an e-mail with the following information:

• Subject/Tag: 'Registration - CP2K USER MEETING 2017'
• First and last name.
• Nationality.
• Contact addresses.
• Affiliation (eg. university/department/project).

to Andreas Glöss, University of Zurich.

Note: The number of participants is limited to 25 and members of NCCR-MARVEL and UK-based researchers will get higher priority.

Please do not book travel until you have received a final registration confirmation.

• (10:00 - 10:30) Welcome
• (10:30 - 11:30) Introduction to GPW and GAPW (Marcella Iannuzzi)
• (11:30 - 12:30) Hybrid functionals and ADMM method (Matt Watkins)
• [lunch]
• (13:30 - 17:00) Hands-on and Tutorial on optimized setups

• (09:00 - 10:00) RI-MP2 and RI-RPA methods (Vladimir Rybkin)
• [coffee break]
• (10:30 - 11:30) GW calculations for molecules and solids: Theory and implementation (Jan Wilhelm)
• (11:30 - 12:30) Hands-on on correlated methods
• [lunch]
• (13:30 - 14:00) Monte Carlo Sampling (Vladimir Rybkin)
• (14:00 - 17:00) Hands-on on exercises for correlated methods
• (18:00 - 22:00) (optional) Social Dinner - BBQ, Lichthof@UZH

• (9:00 - 10:00) Efficient Molecular Dynamics: Thermostats, Barostats and Multiple Time Steps (1) (Venkat Kapil)
• [coffee break]
• (10:30 - 11:30) Multiple-time-step and path-integral MD 2 (Venkat Kapil)
• (11:30 - 12:30) Hands-on on MTS and PIMD
• [lunch]
• (13:30 - 16:00) Hands-on on MTS and PIMD
• Q&A, Wrap-Up