MARVEL Flagship proposal

The MARVEL FET Flagship Proposal (Dec 2010), coordinated and conceived by Nicola Marzari, aimed at establishing a Europe-based digital effort in computational materials science. Abstract and objectives are listed below for reference.

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Abstract

The goal of our project is to radically transform and accelerate discovery and invention in science and technology. We will achieve this by developing an information-and-communication technology (ICT) infrastructure able to simulate, discover, and invent materials and devices with an accuracy comparable or exceeding that of experiments, and with a speed that exceeds anything achievable in the physical world and that mirrors the speed at which computation, data storage, and processing information improve.

The ICT infrastructure we will develop has three core components: (1) a community of interoperable quantum-simulation engines, capable of calculating with predictive accuracy all the properties and performance of existing or yet-undiscovered materials, materials’ architectures, and devices, (2) a database of materials, materials’ architectures, and devices, together with their properties and performance, that starts with known data and that continuously expands, with the quantum engines computing the missing pieces that represent the vast majority of the database: materials still undiscovered, properties not yet measured, architectures not yet assembled, and (3) an agent that controls the quantum engines, reads the library, directs the effort to expand the library, and addresses the grand challenges posed by this proposal and by the wider community with massive high-performance computing searches.

This infrastructure is applied to two vertical grand challenges: to discover the materials, the technologies, and the devices that are (1) necessary to transform our energy economy, remove our dependence from non-renewable sources, and reduce our impact on the environment, and that are (2) able to sustain our information and communication revolution well into the 21st century. It is supported by a third, horizontal grand-challenge of (3) a multiscale, multiphysics platform that allows to predict the performance of complex macroscopic devices and architectures from the microscopic materials' properties.

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Objectives

1. Develop a database of stable and metastable materials and materials’ architectures and of their properties and performance that will be continuously expanded and perfected by ever more accurate, realistic calculations, as a novel and disruptive research tool.
2. Verify, validate, and advance the methodology to predict material properties from first principles with predictive accuracy under realistic conditions
3. Integrate these efforts into a high-throughput computing environment able to screen tens to hundreds of thousands of compounds or architectures for optimal properties
4. Apply this technology to selected grand challenge problems of strategic, societal impact and importance - from information technology to the energy and environment
5. Develop the multi-scale, multi-physics capabilities needed to scale from materials to devices
6. Embed this technology as a novel and disruptive research tool into experimental settings in Universities and public and private research laboratories, industries, and as a key educational tool in understanding fundamentals and applications of physics, chemistry, earth and planetary sciences, and engineering (materials science, chemical, mechanical, civil)

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