People

The Executive Committee is in charge of the coordination and  implementation of the activities of MARVEL, in collaboration with the Management Team.

The Strategic Committee is in charge of planning the strategic activities of MARVEL, and is composed by the Executive Committee and a representative each for CSCS, Empa, and PSI.

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 MARVEL data team, with one representative per project, is at disposal to address questions regarding open research data policy within MARVEL, with the role of being the point of contact in the group, project, institution; of raising awareness on data management; and of checking the minimal requirements presented in the MARVEL research data strategy. The data manager is Lidia Favre-Quattropani, MARVEL scientific manager. 

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.

Molecular materials, e.g. those formed by pharmaceutical compounds, pose formidable modeling challenges.  This D&D project has developed, demonstrated, and distributed breakthrough simulation techniques, powered by accurate quantum calculations, advanced statistical sampling and machine learning, to address these challenges, increasing the predictive power of simulations and bringing together computation and experiments.

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. By combining physics-based and data-driven modeling this project is demonstrating how larger and more flexible compounds, such as those that make up a large fraction of last-generation drugs, can be modeled with high accuracy, describing their stability and their properties in a way that complements and augments experimental investigations.

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  about 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 promise of finding just the right material among millions of hypothetical structures, however, seems remote because of practical limitations. The number of materials we can synthesize, characterize, and fully test is only a tiny fraction of all possibilities. These experimental limitations make it difficult, if not impossible, to systematically search the entire chemical space of these materials. To take full advantage of these materials, project D&D4 aims to develop computational techniques to rapidly screen large number of possible materials and to obtain fundamental molecular insights into what the ideal material looks like for applications of these materials ranging from gas separation, (photo)catalysis, and sensing.

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 correlated oxides and heterostructures with novel functionalities that can enable disruptive technologies for electronics and energy applications. We develop the methodologies required for predicting the properties of correlated oxides, incorporate them into publicly available codes, and apply them to materials design, focusing in particular on the interplay between chemistry, dimensionality and defect chemistry, all of which are key to a complete description of oxide heterostructure physics and function.

The project is led by Nicola Spaldin.

Project D&D6 searches for novel topological materials by combining conceptual development in the classification of topological phases with computational materials design and discovery. The scope of materials includes topological insulators, semimetals, but also materials realizing quantum spin liquid phases and twisted moiré superlattices. The predictions are supported by a broad range of experimental techniques, notably by angle-resolved photoemission and optical spectroscopies.  The grand challenge of the project is realizing technological applications of materials belonging to this diverse, emerging class.

The project is led by Oleg Yazyev.

Towards next-generation electrochemical energy storage solutions, inorganic crystalline solid-state ionic conductors can play a major role in developing a safer and more energy dense battery.

Incubator 1 — Design and Discovery of Novel Solid-State Ionic Conductors — is a synergistic project based on continuous feedback between theory and experiment to accelerate the discovery of novel materials with improved ionic conductivity, wide electrochemical stability window, and favorable mechanical properties. Key contributions include the development of a mixed DFT method for computational screening with large structural databases (EPFL), expertise in first-principles methods and the development of neural-network techniques (IBM) for the theoretical characterization of diffusion and static properties as well as expertise in materials synthesis and characterization techniques including testing protocols for solid-state battery cells (PSI). Most of the computational contributions are available to the scientific community as AiiDA workflows.

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, based on AiiDA, 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 develop new methods and workflows for 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 provides access to these capabilities, in an Open Science model where calculations can be deployed on the cloud.

This project — HPC and Future Architectures —supports the deployment of the hardware resource for MARVEL, located at CSCS, and hence is mostly an infrastructure effort, with a significant element of co-design, to ensure that there is convergence on an optimal hardware and software roadmap. In addition, it sustains the development of the SIRIUS domain-specific library, which provides performance portability to pre-Exascale hardware for plane waves electronic-structure codes and guarantees their suitability for high throughput calculations. As matching services, CSCS keeps providing an optimal environment for the deployment of the Materials Cloud, and for provisioning the hardware resources.