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Psi-k Charity - 2018 Chair Report (No replies)

5 months ago
marzari 5 months ago

Dear Psi-k'ers,

every year we prepare a number of documents for the UK Charity Commission - these include a Chair Report that summarizes the most salient activities. I attach it here, so that everyone can get more familiar with the activities, deadlines, and general workings of Psi-k. Happy reading!

Psi-k Charity – 2018 Chair Report

2018 has been another very successful year for Psi-k. The Charity has supported a very rich and diverse scientific program that included 33 workshops (, the annual major research conference joint with CECAM (on bio and molecular electronics -, and the traditional Psi-k Scientific Get-together at the 2018 DPG Spring Meeting in Berlin, with more than 400 participants. The website and mailing list have grown, and the latter is now distributed to around 6000 subscribers; happily, we are fully GDPR compliant (

5 Psi-k highlights have been published; you can find them here:, together with all those published from 1994 onwards. We are always keen and happy to showcase work that combines breadth and depth and is relevant to the Psi-k community – if you have any suggested contributions yourself, please get in touch with [email protected]. We have a formal agreement with npj Computational Materials that allows for approved Psi-k highlights to be submitted to the journal at the same time they appear on Psi-k; if accepted (going through the full, regular review process), these would then be published with a waiver of the publication fees (the journal is fully open access, so it is compliant with the requirements of many funding agencies).

All these activities are supported by the generous donations of groups worldwide – 57 groups or institutions from 13 countries have contributed to the charity. Anyone (individuals, groups, organizations, companies) that would like to contribute is welcome to contact [email protected] and [email protected].

The reorganization of the 16 working groups, led by Peter Haynes, with Xavier Gonze, Georg Kresse, and Joerg Neugebauer, has been completed and has now become instrumental in coordinating many of the topical activities. The working groups are organized in three main areas, each overseen by a Trustee:

  1. Physical formalisms – Silke Biermann (École Polytechnique, Paris)
  2. Algorithms, software and data – Arash Mostofi (Imperial College London)
  3. Applications to real materials and materials design – Igor Abrikosov (Linköpings Universitet)

All information on working groups can be found at

2018 has seen the introduction of a two-step submission for workshop proposals, whereby a first deadline at the end of August is used for preproposals, that are light-touch submissions to be evaluated by the Working Groups and Trustees in order to coordinate and streamline all activities. Preproposals are either encouraged to submit a full proposal by the end of October, rejected right away, or advised to merge with other efforts on similar themes to avoid duplication. The CECAM Psi-k Research Conference has a separate application track, and a deadline in June.

Preparations for the quinquennial Psi-k 2020 conference - to be held at EPFL on Sep 14-17 2020 - are also very much under way; all information at

The Board of Trustees has met 5 times: on Feb 9 2018 (teleconf), Mar 13 2018 (DPG Berlin), May 9 2018 (teleconf), Sep 13 2018 (teleconf) and Nov 23 2018 (annual general meeting in Paris). Minutes of meetings are recorded, circulated, and kept for internal use. The 15 Trustees (, the 16 Working Groups leaders (, and the 80 members of the Scientific Advisory Committee ( participate in the annual general meeting in November, where all activities are finalized for the following year (in this case, Apr 2019-Mar 2020).

The generous contribution of time from all the members above is essential to the well-being of the Charity, but as always let me remind everyone that all these activities wouldn’t take place if not for the tireless dedication of Damian Jones (STFC Daresbury Laboratory, UK), first and foremost, in coordinating all the administration, of our vice chair Peter Dederichs (Research Centre Jülich, Germany) in overseeing all the financial contributions, and of Mike Towler (Apuan Alps Centre for Physics) in developing, securing, and maintaining the website.

Last, it gives me a special pleasure to announce that 3 new Trustees have agreed to join the board – Claudia Draxl (Humboldt University, Berlin), Elisa Molinari (University of Modena) and Lucia Reining (Ecole Polytechnique, Paris) – let me extend a very warm welcome to all of them!

Nicola Marzari – Psi-k Chair                                                                 Lausanne, 14 Sep 2019


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Ab initio (from electronic structure) calculation of complex processes in materials