The Psi-k Community

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.

Psi-k is a bottom-up researchers’ network, established in 1994, to build strength and cooperation in the field of computational electronic structure. Psi-k activities are coordinated by a Board of Trustees, a Scientific Advisory Committee, and 16 Working Groups. These activities encompass the organization or co-sponsoring of ~30 workshops, conferences, schools or tutorials every year, an annual research conference jointly with CECAM, and a major conference covering the entire field every 5 years.

In addition, Psi-k produces a regular newsletter with extensive scientific highlights, and allows researchers to advertise job openings, events, and other topics of mutual interest through its 5000+ members mailing list.

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.

Psi-k is a registered charity and can only continue to operate thanks to the contributions from our member organisations and institutions. If you would like to make a donation to Psi-k please contact us.

Registration for Psi-k 2020 is now open!!!

SwissTech Convention Centre, Lausanne, Switzerland
Monday 14 – Thursday 17 September 2020

 

This is the largest event worldwide in first-principles simulations; it is held every 5 years (the last two editions, in Berlin in 2010 and in San Sebastian in 2015, had more than 1000 participants each), and with 7 plenary talks, 140 invited talks, and 170 contributed talks it promises to be the most exciting, defining event in the field.

Early-bird deadline is May 1, 2020 – one can register right away, and submit an abstract later (by May 1, 2020, to be considered for a contributed talk, or by Aug. 1, 2020, for a poster). All information – including registration, program, accommodation, and childcare – is available at https://www.psik2020.net. Continue reading Registration for Psi-k 2020 is now open!!!

Scientific Report on the “Workshop on Computational Physics and Material Science: Total Energy and Force Methods 2020”

This event was the latest in the “mini” series associated with the “Total Energy and Force Methods” workshops, held at ICTP in Trieste every two years. Since 1987 the Trieste workshops have taken place in odd-numbered years, alternating with the mini workshops, held each even-numbered year in a different location. The most recent workshops of the mini series took place in Madrid (2000), Tenerife (2002), Paris (2004), Cambridge (2006), Bonn (2008), Shanghai (2010), Barcelona (2012), Lausanne (2014), Luxembourg (2016), and Cambridge (2018).

The workshop focused on the most recent developments in the field of electronic structure methods from the first-principles perspective, their diverse applications and mathematical foundations. The numerous approaches that are developed and used in the electronic-structure community provide the foundation for computing many physical and chemical properties of solids, liquids, and low-dimensional systems. However, there are numerous challenging applications for which the level of approximation is insufficient or where computational costs are prohibitive for accurate quantitative prediction of material properties. Therefore, continued efforts are devoted to the improvement of existing methods, and the development of new methods.

Read the full report here:

Report_TotalEnergy2020

Volker Heine on Wikipedia

How much do you know about one of the founders of Psi-k Volker Heine, who is considered a pioneer of theoretical and computational studies of the electronic structure of solids and liquids and the determination of physical properties derived from it?

Psi-k awards the Volker Heine Prize for young researchers during the Psi-k Get Together at the Spring DPG Meetings in Germany – the last was awarded in Berlin in 2018 – but who is Volker Heine?

Have a look at Volker’s Wikipedia page and read more about his life, research and achievements.

AB INITIO MODELLING OF ADVANCED MATERIALS (AMM 2019)

Workshop Ab initio Modelling of Advanced Materials (AMM 2019)
10-13 September 2019, Onegin hotel, Ekaterinburg, Russia

From 10th to 13rd September 2019 the second workshop AMM2019 devoted to the recent progress in the development and application of ab-initio based methods of calculation and thermodynamic/kinetic modeling for microstructure and finite-temperature properties of a wide range of materials was held at conference hall of Onegin hotel in Ekaterinburg, Russia. This workshop welcomed 73 participants from 14 countries (including organizers), and 3 staff members. During the workshop, 25 oral talks and 14 key-note lectures were presented. The event was sponsored Psi-k organization, and the Institute of Metal Physics Ural division RAS (Ekaterinburg, Russia).

The purpose of this workshop was to brings together prominent scientists from the area of theoretical modelling to assess the state of the art in applications of the electronic structure theory for the knowledge-based design of advanced materials. Because the AMM2019 workshop was scheduled as a satellite to the international conference on magnetism EASTMAG-2019, the cooperation-promoting atmosphere of the both events were provided. The special topic of AMM2019 was related to problems of magnetism and magnetic materials. The main focus of the AMM2019 was to provide a fruitful framework for development and dissemination of novel ideas and concepts in order to resolve the present challenges in the field and development of new strategy for design of the materials by using combined multi-disciplinary efforts.

Read the full report.

CPMD 2019 “Pushing the Boundaries of Molecular Dynamics”

CECAM-HQ-EPFL, Lausanne, Switzerland
July 22, 2019 – July 24, 2019

CPMD meetings have a tradition stretching back two decades in bringing together a diverse mix of computational scientists working on different aspects of molecular dynamics simulations, combining
aspects of electronic structure theory and statistical sampling methods, as well as state-of-the-art applications ranging from materials science to biophysics.

This edition of the meeting – which marked the 20th anniversary of the first CPMD meeting at Ringberg Castle (Munich) – focused on identifying the most pressing challenges in the field, and on discussing the most promising directions to face such challenges. Given the growing relevance of machine-learning methods in the field of atomic-scale modelling, the topic was given a particular
focus, informed the choice of the speakers and the organization of the program.

Read the full workshop report.

Report: Psi-K / CECAM workshop in Lugano on Electron-phonon coupling

Joint Psi-K / CECAM workshop: Electron-phonon coupling: Computational methods for electronic transport in nanostructures and in bulk materials
Dates: 14-16. October 2019
Location: USI Lugano, Switzerland

During 3 hectic days in October 2019, 25 researchers from different specialties meet in Lugano to discuss and learn about electron-phonon coupling. The purpose of the workshop was explicitly to foster collaboration between researchers in the following fields:

  • Real-life performance of semiconductors and metals, whether it be in one, two, or three dimensions, is often limited by carrier scattering by phonons. The mobility of charge carriers is a key parameter in the semiconductor industry to describe the electrical performance and the movement under applied electric fields. The traditional approach to calculate phonon-limited mobility is based on the Boltzmann transport equation in combination with the effective mass approximation and empirical deformation potentials. In recent years predictive parameter-free mobility calculations have been carried out at the density functional theory (DFT) level for the electron-phonon coupling (EPC).
  • EPC may also lead to a Bose-Einstein condensation of electrons near the Fermi surface as Cooper pairs, resulting in conventional superconductivity at sufficiently low temperatures or high pressures. Also here DFT calculations of EPC have explained the origin of superconductivity in a range of materials and provided quantitative estimates for the critical temperature using Migdal-Eliashberg theory. A recent example includes first-principles theory that revealed how high-pressure hydrogen sulfide is a strongly anharmonic superconductor.
  • In a different context, the introduction of Inelastic Electron Tunneling Spectroscopy have opened up the possibility to study adsorbates and molecular junctions and to characterize inelastic scattering against vibrations down to the single-molecule limit. Ab-initio approaches based on DFT and nonequilibrium Green’s functions (NEGF) have been developed to describe the EPC in such nanoscale junctions and to explain the inelastic transport characteristics.

Continue reading Report: Psi-K / CECAM workshop in Lugano on Electron-phonon coupling

SCIENTIFIC REPORT ON THE 19TH INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERIAL SCIENCE: Total Energy and Force Methods

The “Total Energy” Workshop has been held traditionally in Trieste every two years since 1987.  This year, the Workshop is about recent progress in electronic structure methods and their applications. The aim is a critical discussion of methods and of possible combinations and challenging applications. It has become one of the most popular regular events of the international ab-initio electronic structure community.  This event also has the ambition to reach out to countries where the electronic structure community is not traditionally as strong as in Europe, the USA and Japan, in coherence with the missions of its traditional host institution, the ICTP.

This event took place at the ICTP Leornado Building in the Budinich Hall. The format included 24 (long) oral presentations given by invited speakers and a total of 110 poster presentations. The workshop was attended by a total of 240 participants (including directors and speakers) from 27 countries.

Read the full report.

Report on 24th ETSF Workshop on Electronic Excitations “Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays”

24th ETSF Workshop on Electronic Excitations: Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays

16 – 20 September 2019

Jena (Germany)

Webpage: http://ws24.pcpm.ucl.ac.be/

Organizers: Claudia Rödl, Gabriele D’Avino, Michiel van Setten, Guido Fratesi, Elena Cannuccia, Carina Faber

Funding and support: Friedrich-Schiller-Universität Jena, Psi-k, Michael Stifel Center Jena, Abbe Center of Photonics Jena, SFB NOA, jenaparadies.de

The 24th ETSF Workshop on Electronic Excitations focused on light-matter interaction and the theoretical description of spectroscopic techniques that nowadays probe electrons, plasmons, excitons, and phonons across different energy and time scales with unprecedented accuracy. A deep physical understanding of the underlying quantum many-body effects is of paramount importance to analyze these experimental observations, extract the wealth of information therein, and ultimately render theoretical simulations predictive.
Continue reading Report on 24th ETSF Workshop on Electronic Excitations “Light-Matter Interaction and Optical Spectroscopy from Infrared to X-Rays”

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