All posts by Damian Jones

Member of the STFC Scientific Computing Department. Based at STFC Daresbury Laboratory, Warrington, UK.

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.

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.

Psi-k Workshop Funding 2020 – only 2 days left to submit!

*** FINAL CALL*** There are only 2 days remaining to submit your funding pre-proposals for workshops between 1 April 2020 and 31 March 2021. The deadline for pre-proposals is this Friday, 30 August!

Herewith we solicit for proposals for activities in the field of electronic-structure theory and calculations to be held between 1 April 2020 and 31 March 2021, to be funded (in full/partially) by the Psi-k Network and Charity.

Please note: for this year only events that take place between mid-August and mid-October 2020 will NOT be considered for funding to avoid a clash with the Psi-k Conference that will take place in Lausanne, September 2020.

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 30 August 2019 (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. Continue reading Psi-k Workshop Funding 2020 – only 2 days left to submit!

Psi-k 2020 Conference – First Announcement

As many of you know, every five years Psi-k organizes a general conference in its field; the next one will be held at EPFL in Lausanne, on Sep 14-17 2020. It’s the sixth in the series, after San Sebastian (2015), Berlin (2010) and Schwaebisch-Gmuend (2005, 2000, 1996). The last two events had more 1000+ participants each, making this the largest event worldwide in first-principles simulations, theory, and applications.

The conference will take place over 3.5 days, starting in the afternoon of Mon Sep 14, 2020, and will see 7 plenary speakers and more than 120 invited and 240 talks, organized around 42 symposia (and, of course, a MAD evening to shake it all off). All up-to-date information can be found at https://www.psik2020.net; registration will open in November 2019, so for the moment hold this date. Hotels listed are already ready to take bookings at the negotiated rates.

In conjunction with this announcement, we are also issuing a worldwide call to suggest thematic symposia for the conference – each symposium will last between 2 and 3 hours, and cover between 2 and 4 invited presentations (30 min each), and between 2 and 6 contributed presentations (15 min each), that will be chosen by the symposium organizers themselves among the abstracts submitted (deadline for all abstract submissions will be May 1, 2020).

In order to make a suggestion for a symposium, you need to have a group of up to 4 organizers, as broad and as diverse as possible, identify a symposium theme (keeping in mind that 16 symposia will be broadly dedicated to the core activities of the 16 Psi-k working groups, https://psi-k.net/groups/) and suggest between 2 to 4 invited speakers. Organizers of approved symposia will also be in charge, in May 2020, of selecting contributed talks (2 to 6) among all the abstracts submitted to the symposium by Psi-k 2020 participants.

The Psi-k 2020 Program Committee will evaluate in October 2019 all the submitted suggestions – the criteria will be

  1. scientific merit, timeliness, and interest of the topic
  2. intellectual diversity and inclusiveness of the speakers
  3. scientific merit of the organizers
  4. responding to the Psi-k mission statement (http://psi-k.net/)

You can find the symposium suggestion form at the bottom right of https://www.psik2020.net/program, or directly here: https://forms.gle/Q4QaVxPZgYuANQwWA

Deadline for suggestions is Sep 8 2019, midnight CEST (central european summer time).

Looking very much forward to a successful Psi-k 2020, and to seeing you all in Lausanne.

Nicola Marzari
Chair, Psi-k

2020-21 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 2020 and 31 March 2021, to be funded (in full/partially) by the Psi-k Network and Charity.

Please note: for this year only events that take place between mid-August and mid-October 2020 will NOT be considered for funding to avoid a clash with the Psi-k Conference that will take place in Lausanne, September 2020

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 30 August 2019 (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 the week commencing Monday 30 September 2019. Pre-proposals that have been approved, or mergers that have been successfully negotiated, will then have to submit a full proposal by Friday 1 November 2019. 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 29 November 2019.

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/workshops/ for the 2019-20 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 30 August 2019 (midnight CEST) at https://www.dropbox.com/request/B79bboXnda0inodP0uoN.

Please name your file as follows:
Surname_Event_MonthYear.doc/pdf
(example: Jones_Fundamentals_of_QM_April2020.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

2020-21 CECAM-Psi-k Research Conference

2020-21 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 molecular and 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 across the areas indicated above 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 https://www.cecam.org/submit-psi-k/.  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 (anywhere in the EU, UK, and associated countries – Iceland, Norway, Albania, Bosnia and Herzegovina, North Macedonia, Montenegro, Serbia, Turkey, Israel, Moldova, Switzerland, Faroe Islands, Ukraine, Tunisia, Georgia, Armenia), and a tentative budget. Organizers can be based at institutions worldwide. CECAM and Psi-k are committed to support the event with up to 30,000 euro. Conference fees may be charged only to cover costs.

The call will be open until June 15th 2019 and the final outcome will be communicated at the end of July 2019. Proposals that are not selected will be considered also for regular CECAM and Psi-k activities, if the organizers activate this option in the submission. The conference must take place between Apr 2020 and Mar 2021, avoiding for this year overlaps with Psi-k 2020, that will be held in September 2020.

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

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

5th TYC Energy Workshop: From Atoms to Applications

The Thomas Young Centre (TYC) held their 5th Energy workshop, entitled “From Atoms to Applications” from the 25th to the 27th of July 2018 at the Department of Chemistry in University College London. The meeting was focussed on the evolution of computational materials design, specifically for Energy Materials. The aim of the workshop was to showcase the latest advances in computational materials design and to promote discussion and debate on bridging theory and experiment. We had a range of excellent speakers on the side of theory and of experiment, and it was clear from the discussions after talks and at the coffee breaks and lunches that the combination of theory and experiment is alive and thriving. The programme featured invited talks from established leaders in the field and from emerging early career researchers in the area. We scheduled 15 minutes for questions after every presentation, and this prompted lively discussion and debate. We had 99 attendees ranging from established academics, to PDRAs, PhD students and even Undergraduate students, with representation by Senior Editors from Nature and Nature Materials. The workshop featured diverse energy applications such as oxide and proton conducting fuel cells, photocatalysis, photovoltaics, LEDs, catalysis, solid state batteries, organic electronics and amorphous oxides semiconductors.

Read the full report here.

Progresses in NonEquilibrium Green’s Functions VII

With the advent of nanoscale physics and ultrafast lasers it is now possible to directly probe real-time the correlated motion of electrons and nuclei in excited quantum states. In addition, the intensity and profile of the laser field can be tuned to control and manipulate the opto-electronic properties of a wide range of molecules and materials. All these progresses have opened new fields of research like, e.g., molecular transport, nanoelectronics, atto-physics/chemistry, nonequilibrium phase transitions, ultracold atomic gases, optimal control theory, etc.

Experiments are usually carried on large molecules, biological systems and nanostructures whose peculiar dynamical properties are inevitably linked to their atomistic structure. Thus, an ab-initio, time-dependent and quantum-mechanical approach is required for reliable calculations. The aim of this workshop was to gather together many of the most prominent theoretical and experimental scientists to advance our fundamental understanding of matter under extreme nonequilibrium conditions. Particular emphasis was given to many-body methods like Nonequilibrium Green’s Functions Theory (NEGF) and how to combine NEGF with ab initio methods like Density Functional Theory.

Read the full report.