Post-DFT/HF Methods for the Condensed Phase with CP2K

Apr 3, 2024, 1:30 PM → Apr 4, 2024, 6:30 PM Europe/Berlin

Zoom (online)

We cordially invite you to post-DFT/HF methods for the condensed phase with CP2K (April 3 - 4, 2024). In this workshop, experts from the CP2K community and CP2K developers will cover the topics 

• GPW and basis sets
• HFX/ADMM
• RI-HFX
• MP2/RPA
• low-scaling RPA
• GW/BSE

The talks will be recorded and slides made available after the event to the CP2K community. Attendance is free of charge.

Zoom Information:

https://uni-paderborn-de.zoom-x.de/j/66175635311?pwd=TUVmNGN3N1ZsU0NvNWV3cUp2S0c2UT09

Meeting-ID: 661 7563 5311
Kenncode: 758483

Please note that times are given in CEST (Central European summer time, UTC+2).

The event is organized by CASUS.Science and Paderborn Center for Parallel Computing:

Wednesday, April 3

1:30 PM → 6:15 PM Day 1

1:30 PM Welcome

1:45 PM Introduction to GPW and CP2K

Speaker: Prof. Marcella Iannuzzi (University of Zurich)

2:45 PM HFX and ADMM

Speaker: Prof. Jürg Hutter (University of Zurich)

hutter_hfx.pdf

3:45 PM Break

4:15 PM RI-based correlated methods in CP2K

Speaker: Dr Frederick Stein (Center for Advanced Systems Understanding (CASUS) Görlitz)

main.pdf

5:15 PM Advanced aspects of MP2

Speaker: Dr Vladimir Rybkin (HQS Quantum Simulations)

CP2k_post_HF.pdf

MD_MP2.inp

Thursday, April 4

2:00 PM → 6:15 PM Day 2

2:00 PM RI-HFX and low-scaling RI-RPA

Speaker: Dr Augustin Bussy (CSCS Swiss National Supercomputing Centre)

bussy_cp2k_presentation.pdf

3:00 PM GW and BSE

Speaker: Dr Jan Wilhelm (Universität Regensburg)

wilhelm_gw_bse.pdf

4:00 PM Break

4:15 PM GW-development and GreenX library

Speaker: Dr Dorothea Golze (Technische Universität Dresden)

golze_greenx.pdf

4:35 PM LRIGPW

Speaker: Dr Dorothea Golze (Technische Universität Dresden)

golze_lrigpw.pdf

5:15 PM Developments for excited states within TDDFT

Speaker: Prof. Anna Hehn (Christian-Albrechts-Universität zu Kiel)