All posts by Damian Jones

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

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

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

INTRODUCTION
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.
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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 https://www.dropbox.com/request/Kd6oCuVTRV3whMQfMGbK
– 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 (psi-k.net/groups). 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

Kohn

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.

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Psi-k Scientific Get-Together

During the DPG Condensed Matter Meeting in Regensburg the Psi-k Network will organize again a Psi-k Scientific Get-TogetherPsi-k_Get_Together_2016_A4

We hope that you can come to the meeting and that we have a nice Get-Together. Please distribute the attached flyer to your colleagues and coworkers.

See you in Regensburg

Peter Dederichs
Honorary Chairman

Simulation of chemistry‐driven growth phenomena for metastable materials – SimGrow 2015

SimGrow_group-picture

The controlled growth of thin films based on metastable materials by chemistry‐driven processes is of high technological importance for topics like semiconductor devices or optical coatings. Computational modelling of this inherently multiscale process is crucial for an atomistic understanding and enables a decoupling and separate optimization of the growth‐determining factors of non‐equilibrium materials. The challenge faced for modelling of these complex phenomena is the coverage of various length and time scales and the necessary close interaction with colleagues from the experimental sciences who are able to outline the most pressing open questions.

This was the starting point to initiate the SimGrow workshop.

Read the full workshop report here.

Continue reading Simulation of chemistry‐driven growth phenomena for metastable materials – SimGrow 2015

Scientific Highlight – December 2015

Exotic s-wave superconductivity in alkali-doped fullerides
Yusuke Nomura, Shiro Sakai, Massimo Capone and Ryotaro Arita
Alkali-doped fullerides (A3C60 with A= K, Rb, Cs) show a surprising phase diagram, in which a high transition-temperature (Tc) s-wave superconducting state emerges next to a Mott insulating phase as a function of the lattice spacing. This is in contrast with the common belief that Mott physics and phonon-driven s-wave superconductivity are incompatible, raising a fundamental question on the mechanism of the high-Tc superconductivity.
Highlight_129
This article reviews recent ab initio calculations, which have succeeded in reproducing comprehensively the experimental phase diagram with high accuracy and elucidated an unusual cooperation between the electron-phonon coupling and the electron-electron interactions leading to Mott localization to realize an unconventional s-wave superconductivity in the alkali-doped fullerides.

October 2015 Highlight – 2015 Psi-k Conference

Psi-kConf

We dedicate this issue of the Psi-k Newsletter to the 2015 Psi-k Conference.  We provide a brief overview of the conference, some photos of the event, a breakdown of the origins of the conference attendees, and a series of short personal reflections by a few researchers who very kindly took the time to provide their impressions.  We also provide a copy of the full scientific program at the end, and include a section about the Volker Heine Young Investigator Award and its associated symposium.

Psi-kConf1Read the full highlight here.