The Psi-k Community

Psi-k is a wide network of European researchers — working closely with many friends and colleagues around the world – that is intended to help build cooperation in the field of computational electronic structure calculations, in particular for crystalline quantum systems whose wave function Ψ has an associated wave vector k defining its periodicity, hence the name.  It is co-ordinated by a series of working groups from around Europe. It produces a monthly newsletter, organizes a major conference every five years, and allows researchers to email each other regarding job openings, events, and other topics of mutual interest. The network is also able to provide some degree of financial support for small workshops and schools, and for collaborative research visits.

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 organization of conferences, workshops, tutorials and training schools as well as the dissemination of scientific thinking in society.

This new website — introduced in  2015 to replace a venerable old site that provided sterling service over many years — offers a much more flexible modern design and functionality and it is to be hoped that it will provide even more stimulus for collaboration and cooperation amongst its members. Instructions regarding how to use it are here.

Meeting report: workshop and hands-on school on the full-potential linear muffin-tin orbital method and dynamical mean-field theory

Introduction

Abruzzo is the wildest region of Italy, covered by several national and regional parks. The landscape is mostly mountainous and dominated by the Gran Sasso massif, hosting the highest peak of the peninsular Apennines. In this area one can find several medieval towns that attract tourists from all over Europe. Among those, Santo Stefano di Sessanio stands out as an ideal spot for a scientific meeting. It is located at 1250 meters above the sea level and offers a relatively fresh weather, with respect to the hot Italian summers. It is not easy to reach, but this is not a negative feature. Being far from any distraction makes it easier for researchers to focus on science, favoring exchange and collaborations. Finally, Santo Stefano is also located at a close distance from the Universities of L’Aquila, Chieti, Rome and Camerino, therefore easy to reach for local participants. In these settings, we held the “Workshop and hands-on school on the full-potential linear muffin-tin orbital method and dynamical mean-field theory”, from Monday, June 4th to Friday, June 8th. A total of 30 participants attended this event, leading to a very interesting discussion on various topics of computational physics. A brief overview of the scientific discussion is presented below, including also links to all available presentations. The most organic discussion was focused on spectroscopy, whose computational theory for solids has significantly advanced in the last few years. In parallel to the afternoon sessions, hands-on tutorials to learn the full-potential linear muffin-tin orbital code RSPt were held. Several students, as well as a few senior scientists, attended the tutorials. Non-scientific activities included an evening trip to Rocca Calascio on Tuesday, just after the end of the afternoon session. Rocca Calascio is a mountaintop fortress, which was also featured in the Hollywood movie Ladyhawk.

Continue reading Meeting report: workshop and hands-on school on the full-potential linear muffin-tin orbital method and dynamical mean-field theory

Many-body response functions in the Questaal code

Daresbury Laboratory, UK, 21-25 May 2018

Organizers: Mark van Schilfgaarde, Jerome Jackson, Martin Lueders, and Leon Petit

Splendid sunshine greeted the 29 participants of the second Daresbury Questaal school, which took place between 21 – 25 May 2018.  The focus for the school was the application of the all-electron, full-potential linearized-muffin-tin (LMTO) code Questaal (www.questaal.org) to the calculation of response functions with many body perturbation theory and dynamical mean field theory.  The highlight of the school was providing a clear description of these methods alongside practical training in performing such advanced calculations for real material problems and experiments.  The school was sponsored by the CECAM Daresbury node, the UK’s CCP9 collaboration and the Psi-k network.

The aim of the school was to enable the participants to derive optical and magnetic responses of materials by training them in the relevant theories an instructing them in the operation of the different codes in the Questaal package.  The need for advanced theories for calculating response functions was made clear in a talk by Toby Perring (ISIS Neutron and Muon Source) who gave a detailed introduction into the capabilities and relative merits of modern neutron and x-ray scattering techniques. Continue reading Many-body response functions in the Questaal code

2019-20 CECAM-Psi-k Research Conference

2019-20 CECAM-Psi-k
Research Conference

CECAM and Psi-k launch every year a call to organize a high-profile common research conference on an outstanding subject in the broad area of computational materials science; topics can range from applications in solid-state materials, soft matter, or biomolecules, to theoretical, methodological, and algorithmic advances.

We particularly encourage proposals that promote interdisciplinary exchange and focus on exceptional scientific challenges that go beyond current boundaries and foster the discussion of new developments.

The conference should typically last between 3.5 and 5 days, and target a max of 100 participants, with a structure and format dedicated to foster plentiful discussions and informal interactions among the participants, proactively engaged by conference organizers and discussion leaders.

Proposals must be submitted online at http://www.cecam.org/submitting_psik.html. All conference proposals will be peer reviewed, discussed, and ranked by a scientific panel composed by 3 members proposed by CECAM, and by 3 trustees of Psi-k.

In the proposal, emphasis should be placed on outlining the challenging scientific issues, which will be the focus of the event, and in establishing the proposed list of speakers and participants. Active participation of scientists at different stages of their career, and especially early states, is very encouraged, as is diversity in the speakers and leaders. The proposal should include information on the venue, which can take place anywhere in Europe, and a tentative budget. CECAM and Psi-k are committed to support the event with up to 30000 euro. Conference fees may be charged only to cover costs.

The call will be open until September 30th 2018 and the final outcome will be communicated during the autumn. The conference must take place between April 2019 and March 2020.

For further information, please do not hesitate to contact us.

Ignacio Pagonabarraga
CECAM Director
[email protected]
Nicola Marzari
Psi-k Chairman
[email protected]

2019-20 Psi-k Event Application

Herewith we solicit for proposals for activities in the field of electronic-structure theory and calculations to be held between 1 April 2019 and 31 March 2020, to be funded (in full/partially) by the Psi-k Network and Charity.

Psi-k has introduced a two-step application process, to improve planning and avoid duplication of efforts.

First, a pre-proposal should be submitted by Friday 31 August 2018 (midnight CEST), describing the planned event. The working groups (http://psi-k.net/groups/) will either approve this pre-proposal for full submission, reject it, or suggest a merger between different activities – you are very welcome to contact the working group leaders or members beforehand.

Feedback will be provided by Friday 14 September 2018. Pre-proposals that have been approved, or mergers that have been successfully negotiated, will then have to submit a full proposal by Friday 12 October 2018. These proposals will be evaluated and approved with full or partial funding, or declined, at the Psi-k meeting of the Scientific Advisory Committee (http://psi-k.net/scientific-advisory-committee/) and working group leaders, on Friday 23 November 2018.

Psi-k typically funds schools (1-2 weeks), workshops (2-3 days), international conferences (2-5 days), and code/method tutorials (3 days-1 week), with a focus on electronic- structure methods, developments, and applications. Its mission statement is available at http://psi-k.net/. Typical funding is of the order of 4,000/8,000/12,000 €, depending on size and duration (as a guideline, 30 €/expected participant/day); Psi-k funds around 25-35 activities for every call (see here http://psi-k.net/psi-k-workshops-2018-poster/ for the 2018-19 activities).

The evaluation of the pre-proposals and full proposals will be based on:

  1. the scientific quality of the proposal,
  2. its intellectual diversity and inclusiveness,
  3. the scientific merit of the organizers, and
  4. appropriateness of budget, while of course
  5. responding to the Psi-k mission statement.

This form (as one single PDF document) should be uploaded by the deadline of Friday 31 August 2018 (midnight CEST) at https://www.dropbox.com/request/bFhV6XpS4l85ToqCoDar.

Please name your file as follows:
Surname_Event_MonthYear.doc/pdf
(example: Jones_Fundamentals_of_QM_April2019.pdf).

Pre-proposal WORD document
Pre-proposal PDF document

Reporting: The organizers of successful proposals must deliver a report of the event, and preferably provide access to the presentation materials through the Psi-k website.

With best regards,

Nicola Marzari
Psi-k Chairman

Peter Dederichs
Psi-k Financial Officer

School on Electron-Phonon Physics from First Principles

School on Electron-Phonon Physics from First Principles

19-23 March 2018, Miramare, Trieste, Italy

From 19th to 23rd March 2018 the first school entirely devoted to first-principles calculations of electron-phonon interactions was held at the Abdus Salam International Center for Theoretical Physics on the Miramare seafront in Trieste. This school welcomed 72 participants from 28 countries, and 14 staff members among lecturers, teaching assistants, and organizers. The event was sponsored jointly by the ICTP, the Psi-k organization, and the UK JC Maxwell Node of CECAM.

The purpose of this school was to offer training into ab initio calculations of many properties relating to the electron-phonon interaction, with a focus on  applications in condensed matter physics, materials physics, and nanoscience. As the accuracy, efficiency, and predictive power of ab initio computational methods keep improving steadily, calculations of electron-phonon interactions are becoming more accessible, and the number of groups moving into this field has been increasing rapidly during the last five years. Furthermore, as materials genomics and  high-throughput materials discovery expand towards ever more realistic calculations  of materials at finite temperature, it is expected that this field will continue  to grow and will eventually become a core component of materials design. In this broad context  it was felt that the time was ripe for introducing advanced training courses on  electron-phonon physics and the most recent ab initio approaches in this area. Continue reading School on Electron-Phonon Physics from First Principles

Workshop on Spectroscopy and Dynamics of Photoinduced Electronic Excitations

From the 8th to the 12th May, over 100 scientists from over 30 countries have gathered at the Abdus Salam ICTP in Trieste, Italy, to attend the Workshop on Spectroscopy and Dynamics of Photoinduced Electronic Excitations. This workshop had the goal to put together experts in investigation of photoinduced electronic excitations in real materials. This field has experienced tremendous progress recently, mainly thanks to developments in experimental techniques, like ultrafast spectroscopy, and in theoretical methods, like many-body perturbation theory and time-dependent density functional theory. Processes of interest include photoabsorption, exciton dynamics, and charge transfer. These issues are of interest for fundamental research, but are also relevant for applications in photovoltaics, optoelectronics, and photocatalysis. The workshop consisted of lectures from leading experts in both theoretical and experimental research, and seminars on career development. Continue reading Workshop on Spectroscopy and Dynamics of Photoinduced Electronic Excitations

Share your forum posts and workshop reports to social media

Did you know that you can now share your Psi-k forum posts to Twitter and Facebook?

Reach a wider audience by tweeting your forum posts – or workshop reports – direct from the Psi-k website.

If you open the posts in the forums, or the workshop reports posted to the front page magazine, you will now see the sharing buttons at the bottom of the page.

Thank you to Mike Towler for his development work!

3rd NOMAD (Novel Materials Discovery) Industry Workshop

3rd NOMAD (Novel Materials Discovery) Industry Workshop
Cumberland Lodge, Windsor, Berkshire, SL4 2HP
February 5, 2018 to February 6, 2018

The objectives of NOMAD Centre of Excellence (CoE) include the creation of a materials encyclopaedia, the development of Big-Data analytics and advanced graphics tools for materials science and engineering. These goals are complementary with those of the other two CoEs supported by the European Commission and active in the field of CECAM activities (E-cam and Max). The NOMAD Researchers are currently creating a large, homogenized materials database, as well as the analytical tools and code developments necessary to extract information from it.

This was the third (and last) of a series of three industry meetings organised annually by NOMAD to get together with industry representatives. The purpose of the meeting is to listen and gather the feedback of industry on their needs and plans concerning materials data, and to in- form/train them on data-analytic tool-usage.  In addition, we share the recent developments NOMAD has carried out. At the end of each meeting, a commission made of NOMAD PI’s and selected Industrial representative discuss the outcome of the meeting and plan in which direction NOMAD development should go in order to meet the industry needs. In particular, the meeting is structured such that in a first instance, invited industry representatives present and discuss the main activities carried out in their company. In second instance, speakers from each NOMAD work package present the most recent developments and features incorporated into the NOMAD’s framework. Below we summarise what has been discussed for each work package.

Read the full workshop report here.

The electrode potential in electrochemistry – A challenge for electronic structure theory calculations

Castle Reisensburg near Ulm/Germany
November 26 – 29, 2017

Organizers: Axel Gro (Ulm University, Germany),
Michiel Sprik (Cambridge University, UK)

Processes at electrochemical electrode-electrolyte interfaces are of tremendous technological importance, in particular in the context of electrochemical energy storage and conversion. Still, atomistic  details of structures and processes at these interfaces are often still not known. This calls for a close collaboration between experiment and theory on an atomistic level. However, quantum chemical  studies addressing atomistic details of electrochemical interfaces face severe fundamental theoretical, computational and numerical
challenges.

Among of the most severe problems is the proper theoretical quantum chemical description of the electrode potential. In electrochemistry, structures and properties at the  electrodeelectrolyte interface are governed by the electrode potential which has to be kept constant along the simulation of electrochemical processes. Yet, almost all of the fi rst-principles electronic structure studies addressing electrochemical systems are performed in the so called constant charge mode which, however, does not correspond to the set up used in electrochemistry experiments. It was the purpose of this purely theoretical workshop, organized by Axel Gro (Ulm University, Germany) and Michiel Sprik (Cambridge University, UK), to bring together experts in the fi eld of theoretical electrochemistry to review the current status of the field, but also to identify promising future developments. Although the main focus of the workshop was the proper theoretical  description of varying electrode potentials, also other issues such as the appropriate modeling of liquid electrolytes were addressed.

Read the full workshop report here.

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