People

The Executive Committee is composed by the director, the deputy director, and other members, with at least one from a different institution.

A team of administrative and scientific collaborators carries out management and financial duties of MARVEL and takes care of the other responsibilities of the NCCR, such as communication, knowledge and technology transfer, education and equal opportunities.

The Scientific Advisory Board has the formal role of suggesting research lines that need to be strengthened within the NCCR, or that have run their course, and act as an independent reviewer of the activities of the NCCR in addition to the official Review Panel of the SNSF. The Scientific Advisory Board is chaired by Giulia Galli.

The Industrial Advisory Board has the formal role of giving feedback to the NCCR regarding the industrial interest of research orientation and to suggest new directions. They act as independent reviewers of the activities of the NCCR in addition to the official Review Panel of the SNSF. The Industrial Advisory Board is chaired by Erich Wimmer.

The project D&D1 — Understanding Complex Molecular Crystals: Structures and Properties — unites the expertise of several groups within the MARVEL collaboration, and leverages some of the outcomes of the development work of phase I, to bring about a new level of understanding of molecular crystals.
In particular, we wish to demonstrate the use of rigorous physics based approaches to study molecular materials, and to combine them with machine learning techniques to generate statistical models of energetics and of experimentally-accessible properties (such as electron density, chemical shifts, etc.). 

The project is led by Michele Ceriotti.

The ultimate objective of the project D&D2 —  From Atoms to Additive Manufacturing: Computational Design of Complex Metal Alloys — is to develop a computational framework for the creation and control of precipitate-strengthened metal alloys, with a major application goal of guiding emerging additive manufacturing methodologies.  The technical objectives that underly this ultimate objective are to predict a priori, and validate experimentally, the structure and energetics of complex precipitate phases that form in advanced engineering metal alloys; the resulting mechanical strength (plastic flow stress) as a function of precipitate morphology and alloy chemistry; and the early-stage evolution of the alloy as a function of time-temperature history.

The project is led by William Curtin.

The D&D3 project — MARLON: MARVEL Design, Discovery and Engineering of Low-Dimensional Materials and Nanostructures — is dedicated to the design or discovery of novel low-dimensional materials and nanostructures and in the engineering and integration of these into novel architectures, devices, and processes. Key assets are the computational identification of a large portfolio of ~1'800 novel two-dimensional (2D) materials, outcome of a phase~I VP2 project, exquisite control of devices based on bottom-up nanostructures in the Empa laboratory of nanotech@surfaces, driven by electronic-structure simulations, and in the involvement of a new PI at ETHZ that ensures a tight integration between first-principles calculations and large-scale device modeling (Mathieu Luisier, Nano TCAD).

The project is led by Nicola Marzari.

Recent developments in chemistry and materials science have made it possible to make millions of novel nanoporous materials. We can generate a spectrum of distinct materials simply by changing the building blocks in the synthesis route of metal-organic frameworks (MOFs) and related advanced nanoporous materials. Crucially, these materials have important applications related to energy, such as in carbon capture, and other gas separations, gas storage, and catalysis. Indeed, their unique chemical tunability offers the potential to decisively change the field: instead of relying on traditional methods of trial and error, we now have the chemistry at hand to tailor-make materials. 

The project is led by Berend Smit.

Transition metal oxides are of fundamental interest because of their emerging properties — exotic magnetism and superconductivity, divergent susceptibilities, metal-insulator transitions, etc. — which are caused by the strong correlations between the electrons. Recent developments in experimental thin-film growth techniques offer the possibility to create oxide heterostructures, allowing materials with different chemistries to be combined to optimize existing behaviors and engineer entirely new functionalities. The primary objective of project D&D5 — Correlated Transition Metal Oxides and Heterostructures — is to design heterostructures with novel functionalities that can enable disruptive technologies for electronics and energy applications. Along the way, we will extend the methodologies developed in MARVEL phase I to the description of point defects, which we have shown are key to a complete description of oxide heterostructure physics and function.

The project is led by Nicola Spaldin.

The project D&D6 — Search for Novel Topological Materials — largely continues the successful research program on topological materials carried out within VP1 during phase I. The project extends the circle of collaborators and addresses more ambitious objectives: (i) discovery of topological phases in correlated materials and spin systems; (ii) transition from the search among existing materials to the design of new materials; (iii) large-scale simulations of devices based on topological materials for prospective technological applications.

The project is led by Oleg Yazyev.

There is a major need for solid-state ionic conductors that have sufficient performance, address the mechanical issues intrinsic to current ceramic ion conductors and that can be manufactured in a scalable and cost-effective process. Primary objective for the project Inc 1 — Design and Discovery of Novel Solid-State Ionic Conductors — is the accelerated discovery of novel materials with improved ionic conductivity and that are electrochemically stable.  Li-ion conductors are targeted first, with Na-ion conductors as possible follow-ups.

The project is led by Teodoro Laino.

Supervised learning of materials properties of molecules and solid materials has been demonstrated to afford machine learning (ML) models which enable property predictions of new materials with low approximation error. Equally important, their computational cost is negligible when compared to conventional quantum methods, such as density functional theory (DFT). Over the first phase of MARVEL, von Lilienfeld and Ceriotti have made substantial progress on the development and application of unsupervised and supervised ML models. The findings have enabled the systematic and rigorous classification of materials, the identification and ranking of low-dimensional governing collective variables, as well as reaching an unprecedented combination of computational speed and predictive power across compositional and configurational compound space. The latter aspect subsequently enabled the discovery of ~90 crystals of the Elpasolite structure, predicted to be thermodynamically stable.

The project is led by Analole von Lilienfeld.

The Open Science Platform represents the core structural effort of MARVEL, that would not have been possible and would not exist without this NCCR. At the same time, it aims to be a world-class effort — enabled by our expertise in automatic, robust high-throughput calculations — to develop a computational facility: an infrastructure comparable to that of a synchrotron or another major brick-and-mortar installation where multiple services are offered to the scientific community. These services start with first-principles calculations: from the capability of obtaining equilibrium geometries and energetics with fail-safe "turnkey" solutions, to computational spectroscopies and microscopies, where vibrational, magnetic, and optical properties, and STM or TEM images can be obtained for a target material or molecule. The Materials Cloud portal will provide access to these capabilities, first dedicated to the Swiss community and with the HPC resources of MARVEL, and later transitioning to an Open Science model where calculations can be deployed on the cloud, with different funding models. 

This project — HPC and Future Architectures — supports the deployment of the next hardware resource for MARVEL, located at CSCS, and hence it is mostly an equipment effort, with a significant element of co-design, to ensure that there is convergence on an optimal hardware and software roadmap. In addition, the development of the SIRIUS domain-specific library, that started in PP6 in phase I, continues, in order to be able to exploit the power of current hardware architectures in complex electronic-structure codes. As matching services, CSCS keeps providing an optimal environment for the deployment of the Materials Cloud, and for provisioning the hardware resources.