Working Groups

Psi-k Working Groups 2018

Note: Working Group leader(s) are included in bold. Where there is more than one leader the primary contact is underlined.

A.   Physical formalisms – Silke Biermann (École Polytechnique, Paris)
1. Density and density-matrix functional theories
including improved functionals and time-dependent DFT

Miguel Marques
(Martin-Luther-Universität Halle-Wittenberg)

2. Perturbative many-body methods
including RPA, ACFDT, GW, Bethe-Salpeter and coupled cluster methods

Georg Kresse (Universität Wien), Lucia Reining (École Polytechnique, Paris),
Feliciano Giustino (University of Oxford), Patrick Rinke (Aalto-yliopisto)
3. Non-perturbative many-body methods
including DMFT and Quantum Monte Carlo methods (VMC, DMC, FCI-QMC etc)

Jan Kunes
(Technische Universität Wien), Massimo Capone (Scuola Internazionale Superiore di Studi Avanzati, Trieste), Michele Casula (Université Pierre et Marie Curie)
, Maria Daghofer (Universität Stuttgart), George Booth (King’s College London)
4. Open and non-equilibrium systems
including transport

Sara Bonella (École Polytechnique Fédérale de Lausanne), Stefan Kurth (Universidad del Pais Vasco),
Basil Curchod (University of Durham), Mads Brandbyge (Danmarks Tekniske Universitet)
5. Quasi-particle interactions and spectroscopies
including coupling of electrons and spins to external fields, magnons, phonons, polarons and addressing phenomena such as superconductivity

Claudia Draxl (Humboldt-Universität Berlin), Lilia Boeri (Università degli Studi di Roma “La Sapienza”)

B.    Algorithms, software and data – Arash Mostofi (Imperial College London)
1. Reduced-scaling methods
i.e. reduced scaling of computational effort with system-size

Javier Junquera
(Universidad de Cantabria)

2. Statistics and configuration sampling
including ab initio thermodynamics, molecular dynamics, structure searching & cluster expansion

Michele Ceriotti
(École Polytechnique Fédérale de Lausanne)

3. Bridging length- and time-scales
including metadynamics, transition path search & sampling, modelling of kinetics and embedding

Karsten Reuter
(Technische Universität München),
Claudia Filippi (Universiteit Twente), Alessandro Laio (Scuola Internazionale Superiore di Studi Avanzati, Trieste), Peter Haynes (Imperial College London), Alessandro De Vita (King’s College London)
4. Software engineering
including high performance computing and shared libraries

Xavier Gonze
(Université catholique de Louvain) Micael Oliveira (Max-Planck-Institut für Struktur und Dynamik der Materie, Hamburg)
, Emilio Artacho (University of Cambridge), Volker Blum (Duke University, USA) Layla Martin-Samos (Scuola Internazionale Superiore di Studi Avanzati, Trieste)
5. High-throughput screening and data analytics
including computational materials discovery, database mining and machine learning

Luca Ghiringhelli (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin), Geoffroy Hautier (Université catholique de Louvain)

C.    Applications to real materials and materials design – Igor Abrikosov (Linköpings Universitet)
1. Structural materials
including metallic alloys, minerals, amorphous solids and materials under extreme conditions

Jörg Neugebauer
(Max-Planck-Institut für Eisenforschung, Düsseldorf)

2. Functional materials and devices
including energy materials

Adam Foster

3. Magnetism and spintronics
including multiferroics and topological materials

Ingrid Mertig (Martin-Luther-Universität Halle-Wittenberg), Silvia Picozzi

4. Surfaces and interfaces
including catalysis and electrochemistry

Axel Groß
(Universität Ulm), Sergey Levchenko (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin)

5. Nanoscale structures (2D, 1D, 0D) and related phenomena

Kristian Thygesen
(Danmarks Tekniske Universitet)
6. Molecules, macromolecules and biomolecules

Carla Molteni
(King’s College London)
Roles and Responsibilities of Psi-k Working Groups and their Leaders

Psi-k and its mission

Psi-k is a Europe-based, worldwide network of researchers working on the advancement of first-principles computational materials science. Its mission is to develop fundamental theory, algorithms and computer codes in order to understand, predict and design materials properties and functions. Theoretical condensed matter physics, quantum chemistry, thermodynamics and statistical mechanics form its scientific core. Applications encompass inorganic, organic and bio-materials, and cover a whole range of diverse scientific, engineering and industrial endeavours. Key activities of Psi-k are the organisation of conferences, workshops, tutorials and training schools as well as the dissemination of scientific thinking in society.

Working groups

As a grassroots movement Psi-k relies heavily upon working groups to represent the views of the community and to organise activities to deliver its mission. Each working group should normally consist of five members (including the leader) chosen together to be representative of that whole area.

The trustees value diversity and the different perspectives that people from different backgrounds bring to the Psi-k community. They are keen to ensure equality of opportunity and to promote diversity amongst the working group leaders and members. To make progress towards gender equality, each working group will be expected to have at least one male and one female member.

The working group is normally asked to serve for the period between major Psi-k Conferences (typically five years). Each working group will organise a ‘community meeting’ at the Psi-k Conference at which the new working group leader and members are elected. Working group leaders should not serve more than one consecutive term of office. Working group members who have delivered their commitments may serve for more than one term.

New working groups may be proposed to the Psi-k trustees at any time by emailing [email protected]

Working group leaders

Each working group should normally have one elected leader. Leaders should be members of the Psi-k community who are established experts in the area of the working group and have a reputation for reliability in organisation.

The roles and responsibilities of working group leaders include:

  • attending the annual meeting of the Psi-k Scientific Advisory Committee and submitting a brief written report about activities from the past year and proposed for the coming year;
  • coordinating the working group and representing their views, g., when assessing workshop proposals;
  • actively encouraging the submission of proposals for workshops associated with the working group, with the expectation of at least one proposal per year primarily associated with the working group;
  • liaising with cognate working groups to coordinate and encourage joint activities;
  • organising an annual meeting of the wider working group community to be hosted either at a workshop primarily associated with the working group or at the annual German Physical Society meeting, except in the year of a major Psi-k Conference when all working groups will be expected to host community meetings there.

Working group members

The roles and responsibilities of working group members include:

  • actively participating in the assessment and ranking of workshop proposals relevant to the working group;
  • attending the meeting which hosts the annual working group community meeting;
  • submitting workshop proposals primarily associated with the working group, with the expectation that agreeing to join the working group involves a commitment to propose at least one workshop during the lifetime of the working group (typically five years).

Interim arrangements

For the period until the next Psi-k Conference, a number of current working group spokespersons and new representatives have been asked to sign up to the roles and responsibilities set out above and to help set up and lead the new working groups.

Immediate tasks for the new working group leaders include:

  • populating their new working group with members who together represent the scope of the whole area associated with that working group, noting also the comments about diversity above;
  • recognising that the scientific programme for 2018 has already been set and that the German Physical Society meeting is not far away, identifying those 2018 Psi-k activities that are relevant to the new working group and, if possible, adopting one to host a community meeting;
  • ensuring that at least one proposal primarily associated with the new working group is submitted for 2019;
  • organising a community meeting for the new working group for 2019.

The trustees intend to set up a new email list for each working group to which members of the Psi‑k community can subscribe on an individual basis. The working groups will be asked to promote the use of these new lists to target communications.

Shared leadership of working groups will be permitted at least for this interim period, with the distribution of tasks among the leaders left to their discretion, but each working group is asked to identify one individual who will attend the Scientific Advisory Committee and act as the point of contact for the trustees. This contact may rotate on an annual basis if preferred.


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