Working Groups

Psi-k Working Groups

Note: Working Group leader(s) are included in bold. Where there is more than one leader the current primary contact is underlined. The name in capitals at the head of each main theme is the overseeing trustee.



1. Density and density-matrix functional theories
including improved functionals and time-dependent DFT
2. Perturbative many-body methods
including RPA, ACFDT, GW, Bethe-Salpeter and coupled cluster methods
3. Non-perturbative many-body methods
including DMFT and Quantum Monte Carlo methods (VMC, DMC, FCI-QMC etc)
4. Open and non-equilibrium systems
including transport and excited state dynamics
5. Phonons, electron-phonon coupling and related phenomena
including coupling of electrons and spins to external fields, magnons, phonons, polarons and addressing phenomena such as superconductivity


1. Multiscale and reduced scaling methods
including surrogate models, modelling of kinetics and embedding 

Francesca Baletto (Università degli Studi di Milano), David O’Regan (Trinity College Dublin), James Kermode (Warwick University), Milica Todorovic (University of Turku)

2. Statistics and configuration sampling
including ab initio thermodynamics, molecular dynamics, accelerated sampling, transition path search, structure searching and cluster expansion 

Livia Bartok-Partay (Warwick University), Mariana Rossi  (MPI for the Structure  and Dynamics of Matter), Jutta Rogal (New York University), Venkat Kapil (Cambridge University), Julia Wiktor (Chalmers University of Technology)

3. Software engineering
including high performance computing, shared libraries, software-based developer workshops, software sustainability, and software engineering aspects of emerging architectures and quantum computing 

Emilio Artacho (Cambridge University), Layla Martin-Samos (CNR), Volker Blum (Duke University), Michael Herbst (EPFL), Elisa Rebolini (Institut Laue Langevin), Matic Poberznik (Institut Jožef Stefan)

4. High-throughput workflows and data analytics
including computational materials discovery, database mining, data ontologies and data infrastructure 

Silvana Botti (Jena University), Thierry Deutsch (CEA), Luca Ghiringhelli (FHI Berlin), Fadwa El Mellouhi (Hamad Bin Khalifa University), Ivor Loncaric (Institut Ruđer Bošković)

5. Artificial intelligence methods for materials genomics
including machine learning, generative models and descriptor engineering 

Michele Ceriotti (EPFL), Ceclilia Clementi (Freie Universität Berlin), Volker Deringer (Oxford University), Nongnurch Artith (Universiteit Utrecht)



1. Structural materials
including metallic alloys, minerals, amorphous solids and materials under extreme conditions
2. Materials and devices for energy
including batteries and photovoltaics
3. Quantum materials driven by correlations, topology or spin
including magnetism and spintronics
4. Catalysis and electrochemistry
including surfaces and interfaces
5. Materials for information and communication
including semiconductors, solid-state qubits, neuromorphic etc
6. Nanoscale structures (2D, 1D, 0D) and related phenomena
7. Molecules, macromolecules and biomolecules


1. Social responsibility
including ethics and sustainability of Psi-k activities
2. Early career researchers
including networking and mentoring
3. Industry engagement
including career opportunities
4. Training and education
including online education, software-based developer workshops, schools and tutorials
5. Policy engagement
including advocacy for the field and engagement with funding bodies
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, eg., 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