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.

A.   PHYSICAL FORMALISMS: GROUND STATE AND SPECTROSCOPY OF MANY-ELECTRON SYSTEMS SILKE BIERMANN (ÉCOLE POLYTECHNIQUE, PARIS), LUCIA REINING (ÉCOLE POLYTECHNIQUE, PARIS)
1.	Density and density-matrix functional theories including improved functionals and time-dependent DFT Kasia Pernal (Lodz University of Technology, Poland), Miguel Marques (Ruhr University Bochum, Germany)
2.	Perturbative many-body methods including RPA, ACFDT, GW, Bethe-Salpeter and coupled cluster methods Patrick Rinke (Aalto University, Helsinki, Finland), Feliciano Giustino (University of Texas, USA), Fabien Bruneval (CEA Saclay, France)
3.	Non-perturbative many-body methods including DMFT and Quantum Monte Carlo methods (VMC, DMC, FCI-QMC etc) Massimo Capone (SISSA, Trieste, Italy), Mary Chatzielefheriou (Ecole Polytechnique, Palaiseau, France), Ryotaro Arita (University of Tokyo, Japan), Michele Casula (Sorbonne Université, France), Maria Daghofer (Universität Stuttgart, Germany), George Booth (King’s College London, UK)
4.	Open and non-equilibrium systems including transport and excited state dynamics Basile Curchod (University of Bristol), Sara Bonella (CECAM and EPFL, Switzerland), Federica Agostini (University Paris-Saclay, France), Stefan Kurth (Universidad del Pais Vasco, Spain), Mads Brandbyge (Tech. Univ. of Denmark), Jan Minar (University of West Bohemia, Czechia), Vidushi Sharma (Los Alamos National Laboratory, USA), Michael Schüler (PSI, Switzerland)
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 Lilia Boeri (University of Rome, Sapienza, Italy), Carla Verdi (University of Queensland, Australia), Fabio Caruso (Christian-Albrechts-Universität zu Kiel, Germany), Mathieu Verstraete (University of Liege, Belgium)

B.    ALGORITHMS, SOFTWARE AND DATA ARASH MOSTOFI (IMPERIAL COLLEGE LONDON), STEFAN BLUEGEL (FZ JUELICH)
1.	Multiscale and reduced scaling methods including surrogate models, modelling of kinetics and embedding Francesca Baletto (Università degli Studi di Milano, Italy), David O’Regan (Trinity College Dublin), James Kermode (Warwick University, UK), Milica Todorovic (University of Turku, Finland)
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, UK), Mariana Rossi  (MPI for the Structure  and Dynamics of Matter, Germany), Jutta Rogal (New York University, USA), Venkat Kapil (University College London, UK), Julia Wiktor (Chalmers University of Technology, Sweden)
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, UK), Layla Martin-Samos (SISSA, Trieste, Italy), Volker Blum (Duke University, USA), Michael Herbst (EPFL, Switzerland), Elisa Rebolini (Institut Laue Langevin, France), Matic Poberznik (SISSA, Italy, Trieste)
4.	High-throughput workflows and data analytics including computational materials discovery, database mining, data ontologies and data infrastructure Silvana Botti (Ruhr University Bochum, Germany), Thierry Deutsch (CEA, France), Luca Ghiringhelli (Friedrich-Alexander-Universität, Germany), Fadwa El Mellouhi (Hamad Bin Khalifa University, Qatar), Ivor Loncaric (Institut Ruđer Bošković, Croatia)
5.	Artificial intelligence methods for materials genomics including machine learning, generative models and descriptor engineering Michele Ceriotti (EPFL, Switzerland), Cecilia Clementi (Freie Universität Berlin, Germany), Volker Deringer (Oxford University, UK), Nongnuch Artrith (Universiteit Utrecht, Netherlands)

C.    APPLICATIONS TO REAL MATERIALS AND MATERIALS DESIGN MARTIN FRIAK (CZECH ACADEMY OF SCIENCES), ELISA MOLINARI (UNIVERSITY OF MODENA AND REGGIO EMILIA)
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

D.  WIDER ENGAGEMENT  NICOLA MARZARI (ÉCOLE POLYTECHNIQUE FÉDÉRALE DE LAUSANNE), PETER HAYNES (IMPERIAL COLLEGE LONDON)
1.	Social responsibility including ethics and sustainability of Psi-k activities Lucia Reining (Ecole Polytechnique, Palaiseau, France), Luca Ghiringhelli (Friedrich-Alexander-Universität, Germany), Matteo Gatti (Ecole Polytechnique, Palaiseau, France), Fulvio Paleari (CNR-ISM, Italy), Samuel Poncé (Université catholique de Louvain, Belgium), Giovanni Onida (Milan, Italy). This working group is actively seeking new volunteers.
2.	Early career researchers including networking and mentoring Joe Prentice (Oxford, UK), Valerio Vitale (Trieste, Italy), Michele Kotiuga (Materials Design)
3.	Industry engagement including career opportunities Michiel van Setten (IMEC, Belgium), Emine Kucukbenli (Nvidia, USA), Volker Eyert (Materials Design, Germany), Antoine Emery (Solvay, Belgium), Sandip De (BASF, Germany), Benedikt Ziebarth (H C Starck Tungsten), José Gamez (Covestro, Germany), Derek Stewart (Western Digital, USA), Jan Hamaekers (Fraunhofer, Germany), Ekin Dogus Cubuk (Google DeepMind)
4.	Training and education including online education, software-based developer workshops, schools and tutorials Stefaan Cottenier (Ghent, Belgium), Francesco Sottile (Palaiseau, France), Iurii Timrov (PSI, Switzerland), Daniele Varsano (CNR Nano, Italy)
5.	Policy engagement including advocacy for the field and engagement with funding bodies Nicola Marzari (EPFL, Switzerland), Nicola Spaldin (ETHZ, Switzerland), Sara Bonella (CECAM and EPFL, Switzerland), Gerhard Goldbeck (EMMC)

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).