All posts by Damian Jones

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

International Workshop on Ab initio Description of Iron and Steel: Mechanical Properties (ADIS2016)

The series of ADIS workshops is inspired by the impressive variety of competing mechanisms on the microscopic/atomic scale, which determine the performance of engineering materials such as steels. Accordingly, the main scope of the workshops is a thorough and detailed discussion of this behavior, in order to understand the underlying physics and to contribute to a further systematic improvement of the materials. We are convinced that a truly predictive approach to materials modeling needs to be based on a fundamental ab initio level, rooted in the laws of nature rather than empiricism. This is also the driving force for the collaborative research centre SFB761 Steel ab initio, which is devoted to a quantum-mechanically guided design in high- and medium-Mn steels and funding this workshop. We are grateful that the importance of this development is further recognized by the Psi-k Charity, which is financially supporting ADIS2016. Continue reading International Workshop on Ab initio Description of Iron and Steel: Mechanical Properties (ADIS2016)

Psi-k Volker Heine Young Investigator Award 2018

“For research excellence in all fields involving electronic structure calculations”

Young computational science researchers are invited to put themselves forward for the Psi-k Volker Heine Young Investigator Award 2018.  The finalists will compete at a special session of the joint EPS Condensed Matter Division and German Physical Society (CMD/DPG) Spring Meeting in Berlin, during March 11-16, 2018.

The Volker Heine Award session will be part of the Symposium:
Frontiers of Electronic Structure Theory: Correlated Electron Materials

Purpose: The purpose of the Psi-k Volker Heine Young Investigator Award is to recognize an individual for her or his outstanding computational work in any type of condensed-matter, materials, or nanoscience research involving electronic structure calculations. In 2018 there will be one award of 2500 Euro and four runner-up prizes of 500 Euro each. The prize is sponsored by npj Computational Materials.

Regulations and Procedure:

1) Applicants may be of any nationality working anywhere in the world.

2) The applicant’s PhD certificate must not be dated more than 5 years before the first day of the joint CMD/DPG – EPS Conference (March 11, 2018). Those who have not yet completed a PhD can also apply.

3) Young investigators who wish to compete for the Psi-k Volker Heine Young Investigator Award 2018 must submit:

  • abstract (in the format of the abstracts for the conference)
  • two-page description making the case for her/his outstanding scientific contribution
  • extended CV (incl. list of publications and talks/posters)
  • evidence of satisfying the conditions of regulation (2) above.

These items must be submitted by email, as a pdf attachment, to the chairperson of Psi-k whose address is given below. It must be received not later than December 1, 2017. The abstract must also be submitted as a regular contribution to the CMD/DPG Conference.

4) The candidate must arrange for two confidential support letters to be sent directly by to the Psi-k chairperson (see below). These letters (sent by email) need to be received before December 1, 2017. One of the letters must certify that the candidate meets the requirements of regulations (2) above.

5) The Psi-k Trustees will select five finalists who will get an invitation to present their work at the CMD/DPG Conference (25 min. talk + 5 min. discussion). After these presentations, the award committee will select the award winner.

6) The award winner will receive her or his award of 2500 Euro and the four runner-up their prizes of 500 Euro each, together with a certificate, at a presentation on the Psi-k Scientific Get-Together during the conference.

Award Committee: The award committee will consist of selected invited speakers of the CMD/DPG Conference and three members of the Psi-k Trustees.

Risto Nieminen
Psi-k Chairman
[email protected]

Questaal Hands-On Course

Daresbury Laboratory was pleased to welcome 40 scientists to the “Questaal Hands-On Course” which took place over four days between May 16th and 19th.  The Questaal software suite features the first all-electron GW code and the first implementation of the quasiparticle-self-consistent GW method, which is significantly more accurate and reliable than conventional density-functional methods.  The focus of the course was to introduce these advanced methods to researchers already familiar with electronic structure calculations and to teach them the practical details needed to perform such calculations for materials and systems relevant to their individual research areas.

Read the full workshop report here.

Call For Proposals – 2018 Psi-k Workshops

Herewith we solicit for proposals for activities in the field of electronic-structure theory and calculations to be held  between March 1, 2018  and March 1, 2019, to be partially funded by the Psi-k Network and Charity.

Submission of Proposals:

The deadline for the proposals is Friday, October 13, 2017.

The applications should be submitted on-line using the link

The types of activities that can be sponsored include workshops, small conferences, hands-on tutorials, summer schools and graduate-level university courses. The latter should be given by experienced teachers and be open to students from different universities.

Continue reading Call For Proposals – 2018 Psi-k Workshops

Ove Jepsen

We are sad to report the passing of Ove Jepsen, who died suddently on January 4th at age 73.

Ove was was an internationally recognized pioneer of electronic-structure calculations. From 1979 until beyond his retirement in 2011 he worked at the Max-Planck Institute for Solid-State Research in Stuttgart where he contributed significantly to the friendly, international atmosphere, had many collaborations across departments, and was highly respected.

The full obituary is available here.

7th School & Workshop on Time Dependent Density Functional Theory: Prospects and Applications

The Benasque Center for Science

Alberto Castro
Neepa Maitra
Fernando Nogueira
Angel Rubio
E. K. U. Gross

Time-dependent density-functional theory (TDDFT) is but one of the numerous methods used to model the electronic structure in atoms, molecules, and extended systems. Its use is growing fast, as its reliability for many purposes has been sanctioned by many successful applications over the years. The calculation of excitation energies of many varieties of molecules, and the optical absorption spectrum of many solids can be cited as examples. However, in other circumstances TDDFT has to be substituted by more accurate, yet more expensive techniques: advanced correlated post-Hartree Fock techniques, or many-body perturbation theory techniques such as any of the approximations to the solution of Hedin’s equations. Yet TDDFT, as ground-state DFT, could in principle be exact, providing inexpensive solutions to all electronic structure problemas. How can one approach this goal was the starting question for this workshop – and, in fact, it has been the motivation behind the full series of the Benasque Workshop (and School) on TDDFT, since 2004.
Continue reading 7th School & Workshop on Time Dependent Density Functional Theory: Prospects and Applications

Call for Psi-k Workshop Proposals 2017

Herewith we solicit for proposals for workshops, small conferences, hands-on tutorials and summer schools in the field of electronic-structure theory and calculations to be held between April 1, 2017 and March 31, 2018, to be partially funded by the Psi-k Network and Charity.

Submission of Proposals

– The deadline for the proposals is Friday, October 14, 2016.
– The applications should be submitted on-line using the link
– The applications should contain the following information: proposal title, scientific summary and abstract, programme outline,  tentative budget, CV(s) of the organiser(s), a provisional list of speakers/participants, and connection to Psi-k Working Group(s).
– A template for your proposal is available here – WORD / PDF. Applications will only be accepted if submitted using this official template.
– The  applications will be reviewed, and the funding decisions will be made in December 2016 by the Psi-k Scientific Advisory Committee and the Psi-k Board.

Working Group Connections

The Psi-k Working Groups represent the core of the Psi-k activities. Each Working Group has a Coordination Committee of experienced scientists in the field, headed by the Spokesperson. The Psi-k Working Groups, their Spokespersons and the Coordination Committee members are listed on the Psi-k website ( If you plan to organize an activity in the field of one of the Working Groups, please contact the spokesperson and/or the committee members.

Training activities and interdisciplinary workshop activities such as Industry Workshops can be exempted from this requirement, if justified in the proposal.

Collaboration with CECAM

As in past years, we encourage applications for joint CECAM/ Psi-k Workshops as well as CECAM/Psi-k Tutorials for electronic-structure methods and applications.

With best regards,

Risto Nieminen
Psi-k Chairman

Peter Dederichs
Psi-k Financial Officer

Walter Kohn

We are sad to report the recent passing of Walter Kohn, who died  Tuesday 19 April in Santa Barbara, California.

The following is his obituary from the New York Times


Walter Kohn, an Austrian-born American scientist and former refugee who shared a Nobel Prize in Chemistry — a subject that he had last formally studied in high school — died on last Tuesday in Santa Barbara, Calif. He was 93.

The cause was cancer of the jaw, his wife, Mara Vishniac Kohn, said.

As a teenager, Dr. Kohn had escaped to England from Nazi-occupied Vienna less than a month before World War II erupted, found himself shipped to Canada as an “enemy alien” and later built a long, distinguished academic career in the United States, becoming an American citizen in 1957.

He was awarded the chemistry prize by the Royal Swedish Academy of Sciences in 1998. At the time, he was teaching at the University of California, Santa Barbara. He shared the award with John A. Pople, a British-born mathematician at Northwestern University.

Dr. Kohn was credited with a discovery that applied quantum mechanics and advanced mathematics to explain complex chemical reactions.

Continue reading Walter Kohn