The best of both worlds: combining accurate spectroscopy and thermodynamics for correlated materials

A new mathematical framework developed by MARVEL scientists at EPFL allows to calculate the spectrum of a material and its thermodynamics behavior at the same time, including the total energy and the band structure, and it does this even for complex, correlated materials. The method, published in an article in Physical Review Research, combines thermodynamics from DFT+U and spectra from GW, and was validated on transition metal oxides.

Computational marathon matches the efficiency of the AiiDA platform with the power of Switzerland Alps supercomputer

A group of MARVEL researchers from the Paul Scherrer Institute has conducted a "hero run" on the new Swiss supercomputer, occupying it entirely for about 20 hours with calculations managed remotely by the AiiDA software tools. The run demonstrated the efficiency and stability of AiiDA, that could seamlessly fill the entire capacity of an exascale machine, as well as the performance of the Alps supercomputer, that has been just inaugurated. All the results will soon be published on the Materials Cloud.

A paradigm shift in calculating the spectral properties of semiconductors

In a new article just published in Physical Review Research, Nicola Colonna from PSI and MARVEL and Antimo Marrazzo from Scuola Internazionale Superiore di Studi Avanzati (International School of Advanced Studies) in Trieste, Italy, introduce a new approach that allows calculating band structures of semiconductors in a simple way and at low computational cost, even in presence of spin-orbit coupling or complex magnetic configurations. The new method was validated on some well-studied materials and the results of the calculations proved in very good agreements with other well-established but more costly and unwieldy theories, such as many-body perturbation theory, and with experiments. This development will allow efficient and accurate computational screenings of materials databases and enable simulating complex materials under more realistic conditions, such as in presence of defects or at finite temperature.

A tool to explore the energy landscape of magnetic materials

A new computational method allows to perform a thorough exploration of the energy landscape of magnetic materials, which often have many possible solutions to the electronic structure problem. It allows to access many different starting points in terms of which orbitals are occupied by the electrons, and uses a global  algorithm to search systematically for all possible local minima of the energy in a material. The method, as well as its validation on many magnetic systems, has just been published in npj computational materials by scientists from Nicola Marzari's lab at EPFL. 

Jente Clarysse wins the ETH medal

The former INSPIRE Potentials fellow was honoured at the recent graduation ceremony for the Department of Information Technology and Electrical Engineering, for her Master's thesis written in Mathieu Luisier's group at ETH Zurich. 

MARVEL seminar: "Charge localization, dynamics, and phase transitions in halide perovskites" (Julia Wiktor)

This MARVEL seminar will be given by Julia Wiktor, Assistant Professor at Chalmers university (Sweden). She will be giving a presentation entitled: "Charge localization, dynamics, and phase transitions in halide perovskites".

Entrepreneurships and tech transfer were the core themes of the 2024 MARVEL Junior Retreat

Over 60 participants gathered in St. Moritz from 10 to 13 September for the 6th MARVEL Junior Retreat, the event that every year brings together PhD students and postdocs from MARVEL groups, giving them an opportunity to discuss important career issues as well as their research work. This year’s theme was “entrepreneurship, technology transfer, intellectual property rights”, and the goal was to help participants explore the opportunities for a career outside academia.

A new INSPIRE Potentials fellow will join MARVEL for her Master's research project

We are happy to announce that Katja Moos (UniFR) was granted an INSPIRE Potentials – MARVEL Master's Fellowship after the April 2024 call. She will join the MARVEL lab of Michael Schüler for a 6-month research project — congratulations!