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
With thanks to Michiel van Setten, UC Louvain, we now have a high resolution version of the Psi-k logo available to download for use on workshop advertising, conference material or web sites…
Please download a poster from here and distribute to your colleagues.
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
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.
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.
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.
Read the full highlight here.
Please note – the deadline for submitting workshop proposals for 2016 is this Friday – 16 October.
Full details and instructions for submitting your proposals, plus templates, can be found in this announcement.
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 in 2016, to be partially funded by the Psi-k Network.
The deadline for Psi-k Proposals 2016 is Friday, October 16, 2015.
Proposal Templates… WORD Document / PDF Document
Continue reading Call for Psi-k Workshop Proposals for 2016
Scientific report on the “Advanced thermoelectrics at nanoscale: from materials to devices” workshop.
July 7th – July 10th 2015
View the full report here.
Thermoelectric nanomaterials, whose combination of thermal, electrical, and semiconducting properties allows them to convert heat into electricity, are expected to play an increasingly important role in meeting the energy challenge of the future. Major advances in this field strongly depend on our fundamental understanding of heat and charge carrier transport and on the ability of finding new strategies to design and fabricate high efficiency thermoelectric devices and circuits. Despite of the substantial advances in the description of thermal and electronic dynamics in bulk materials, the extension of transport bulk theory to nanostructures, is still under development. One of the main problems in modeling the nanostructures for thermoelectrics is the fact that they usually have complex compositions and structures. To these complex structures, usually, several external elements are added to improve either the thermoelectric properties and to become functional elements of devices and circuits. The final material is hence a quite complex object whose phononic and electronic structure is unknown. Continue reading Advanced thermoelectrics at nanoscale: from materials to devices