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

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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.
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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

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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.

Call for Psi-k Workshop Proposals for 2016

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

Advanced thermoelectrics at nanoscale: from materials to devices

Scientific report on the “Advanced thermoelectrics at nanoscale: from materials to devices” workshop.
Paris, France
July 7th – July 10th 2015

View the full report here.

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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

Computer Simulations of Condensed Phase Systems – From Correlated Electrons to Novel Materials

Scientific report on the conference Computer Simulations of Condensed Phase Systems – From Correlated Electrons to Novel Materials
Rome, Italy
June 4th – June 6th 2015

View the full report here.

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The workshop “Computer simulations for condensed phase systems: from correlated electrons to novel materials” took place in Rome, at the headquarters of the CNR (Italian National Research Council) , on the 4th and 5th of May 2015. It was meant as a celebration of Giovanni Bachelet’s 60th birthday, organized by several of his former students who are currently active in the field of electronic structure calculations. Continue reading Computer Simulations of Condensed Phase Systems – From Correlated Electrons to Novel Materials

Theory of metal atoms, clusters and nanoparticles interacting with organic matter

Scientific report on the conference “Theory of metal atoms, clusters and nanoparticles interacting with organic matter”
Helsinki, Finland
June 10th – June 12th 2015

View the full conference report here.

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Due to recent progress in nano-fabrication there is a large, growing interest in stabilized metal-organic hybrids. However, at present not many computational ab-initio studies have been performed and they are scattered across different fields and communities. The workshop goal was then to address current challenges and successful methods to study the electronic properties of organo-metal nanocomposites bringing together leading scientists working both on ground and excited state electronic properties of organic stabilized metal complexes.

Continue reading Theory of metal atoms, clusters and nanoparticles interacting with organic matter

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