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.

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.

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CECAM-HQ-EPFL, Lausanne, Switzerland, 26-28 November 2018

Organizers: Jerome Jackson and Martin Lüders, STFC Daresbury Laboratory, UK

http://www.cecam.org/workshop-0-1549.html

32 speakers and participants took part in the Psi-k, CCP-magnetism and CECAM financed Workshop on the subject of Ab Initio Spin Modelling, which was held at CECAM-HQ, Lausanne, between 26—28 November 2018. The format of the event was designed to foster discussion between groups working on diverse problems in the ab initio treatment of magnetism in solids. Talks of approximately one hour by the invited speakers were interspaced with much lively and enjoyable discussion. The long talks were intended to allow detailed, in depth presentations and this was indeed the outcome. The speakers represented work in quite different methods with electronic structure (e.g., from fully relativistic KKR to perturbation theory based on pseudopotentials/plane waves) – this seemed, if anything, to motivate and promote questions and active involvement by all the participants. Productive discussion also took place during the poster sessions where the quality of the poster presentations was extremely high.

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The Psi-k sponsored “CAMD Summer School 2018 Electronic Structure Theory and Materials Design” took place in the week August 12-17, 2018 at Strandhotel Marienlyst in Helsingør, Denmark. Thanks to the more than 100 external attentive summer school students and the 15 very helpful invited lecturers, the school was the nice success that we had hoped for. The school taught PhD students from all over the world the basic and more advanced concepts in modern electronic structure theory including ground state density functional theory (DFT), many-body methods materials informatics and machine learning. Emphasis was put on the methodology applied “on-top” of ab-initio calculations which is essential for the computational design of new functional materials.

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September 25, 2017 – September 29, 2017
Hotel Promenade, Montesilvano, Pescara (Italy)

Organizers:
Silvia Picozzi (Consiglio Nazionale delle Ricerche CNR-SPIN, Italy)
Stefan Blügel (Forschungszentrum Jülich, Germany)
Ingrid Mertig (Martin Luther University Halle, Germany)

The main purpose of this Psi-k/CECAM research conference (with about 110 participants) has been to highlight the very recent theoretical and computational developments related to the interplay of spin-orbit interaction with electronic structure, magnetism, transport as well as its link to strongly correlated materials and ultrafast currents in diverse materials. We have focused on discussing spin-orbit coupling (SOC) as a means of engendering fundamentally novel physical phenomena in exotic systems. The Conference therefore spanned several research dimensions, ranging from Materials (in the form of bulk compounds, surfaces and interfaces, thin films and heterostructures) to Functionalities (associated with topology, spin-momentum locking, valley degrees of freedom, skyrmions, coupling to electric currents by Berry phases, etc.) to method developments (in terms of dynamical processes in out-of-equilibrium quantum matter, Berry phase physics, etc). A brainstorm about concepts and ideas in a little understood phenomenon, such as orbital magnetization, was carried out under the guidance of Prof. Ivo Souza. While the main focus was on ab initio simulations, a few leading scientists in experiments were invited (Prof. Stuart Parkin, Prof. Claudia Felser, etc) and a strong interface to many-body physics treated on the basis of realistic model Hamiltonians was included.

Read the full report here.