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  • Home - NOMAD
    Infrastructure Outreach Team Members Internal Codes News Latest News Workshop and schools Open positions Press Kit Press Releases Logo Contact Us Search The Novel Materials Discovery NOMAD Laboratory develops a Materials Encyclopedia and Big Data Analytics tools for materials science and engineering Eight complementary computational materials science groups and four high performance computer centers form the synergetic core of this Centre of Excellence MATERIALS ENCYCLOPEDIA BIG DATA ANALYTICS ADVANCED GRAPHICS

    Original URL path: https://nomad-coe.eu/ (2016-05-02)
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  • Materials Encyclopedia - NOMAD
    to their thermal behavior and from basic electronic properties to various kinds of spectroscopy Likewise complex queries will enable to find all possible materials in the database that exhibit desired features To this extent the NOMAD team develops a search engine together with a graphical user interface Data source Our main source of raw data is the NoMaD Repository that already hosts results from millions of calculations These have been produced by a variety of methods like density functional theory DFT ab initio molecular dynamics time dependent DFT and many body perturbation theory utilizing many different computer packages of the materials science community As such heterogenous data do not allow for direct comparison the NOMAD CoE is processesing them into a code independent form That way results from different computer packages become comparable and build the backbone of the NOMAD database Materials properties and functions In depth characterization of materials concerns knowledge of their features from different perspectives Thus we collect information about their structure and behavior upon mechanical distortion or change of temperature their electronic structure and magnetic characteristics their response to light and other excitations and more Putting this knowledge together creates insight and tells whether a material

    Original URL path: https://nomad-coe.eu/index.php?page=materials-encyclopedia (2016-05-02)
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  • Big-Data Analytics - NOMAD
    etc have been determined for very few of them Considering organic and inorganic materials surfaces interfaces and nanostructures as well as inorganic organic hybrids the number of possible materials is practically infinite It is therefore highly likely that new materials with superior but currently unknown properties exist but still have yet to be identified which could help address fundamental issues in a number of widespread fields such as energy storage and transformation mobility safety information and health Despite a huge number of possible materials we note that the chemical compound space is sparsely populated when the focus is on selected properties or functions Our aim is to develop big data analytics tools that will help to sort all of the available materials data to identify trends and anomalies This is a significant challenge that will require a diverse set of domain or even property specific big data analytics tools The overarching topics that will be addressed in the NOMAD Laboratory are Crystal structure prediction with the capability of quantifying the energy difference between different metastable structures of the same composition Scanning for good thermoelectric materials Finding better materials for heterogeneous catalysis e g focusing on CO 2 activation and methane oxidation Searching for better optoelectronic and better photovoltaic materials Analyzing steels and their plasticity and more People who are not part of the NOMAD team be they in industry or academia are encouraged to collaborate on the developments and to employ the developed methods for their topics of interest The results of an analysis will be visualizable using advanced graphics Any study can be kept fully private or shared with others The NOMAD analytics toolkit will provide a simple and comprehensive interface for advanced searching of the code independent NOMAD database and for performing sophisticated analysis on the retrieved data

    Original URL path: https://nomad-coe.eu/index.php?page=big-data-analytics (2016-05-02)
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  • Advanced Graphics - NOMAD
    from electronic structure calculations as well as data from the data analytics platform are typically too massive to be transferred to the user s computer and their analysis and visualization requires high end hardware and special software To this end NOMAD researchers are developing a centralised visualisation service that enables users to interactively perform comprehensive data visualisation tasks on their computers without having to deal with hardware or software installations This will allow researchers to conveniently perform graphical analyses of complex and multi dimensional time dependent data from electronic structure simulations together with molecular structures as well as abstract datasets generated by the data analytics platform Virtual Reality VR has become recently a hot topic again but it is used in the research context very efficiently since almost 30 years VR technology tries to immerse the users that have the feeling that they are located inside the dataset they want on analyze With the help of real time interactive stereoscopic graphics the represented structures of virtual objects and datasets become easily visible and understandable for the human eye NOMAD will support researchers with variety of VR installations They range from a traditional flat powerwall display which is ideal for discussion

    Original URL path: https://nomad-coe.eu/index.php?page=graphics (2016-05-02)
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  • HPC Services and Infrastructure - NOMAD
    Barcelona Supercomputing Center in Spain CSC IT Center for Science in Finland the Leibniz Supercomputing Centre and the Max Planck Computing and Data Facility in Germany Partners are working together to define and develop the architecture of the infrastructure the technology platform The NOMAD platform will consist of a distributed multi layered storage system connected to scalable computing capacity Where feasible already existing solutions at the supercomputing centers will be

    Original URL path: https://nomad-coe.eu/index.php?page=high-performance-computing (2016-05-02)
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  • Outreach - NOMAD
    networking and outreach activities Throughout the project we will work with end users to maximize the industrial relevance of our work The main aims of our industrial networking activities are to maximize the industrial relevance of our work improve active uptake of our results by key industries generate and promote support resources that target those with an interest but not experience in computational materials science and promote the competitiveness of EU based industry A key element of our networking strategy is our Industry Advisory Committee which includes representatives from SpringerMaterials Haldor Topsøe ONYX QuantumWise Dassault Systèmes BIOVIA Fraunhofer BP plc Nokia Technologies BASF SE and Max Planck Innovation Researcher Networking NOMAD includes an array of researcher networking and outreach activities targeting other materials science and big data researchers Engagement with existing international materials science research communities CECAM Psi k and ETSF We will deliver annual researcher workshops in collaboration with CECAM and Psi k and seek input into the design of NOMAD tools Interaction with the broader High Performance Computing HPC community NOMAD already includes four supercomputing partners but we will interact with other members of the HPC community through organisations such as the Partnership for Advanced Computing in Europe PRACE and EUDAT Collaboration with other Centers of Excellence CoE Eight CoEs including NOMAD have been funded by the European Commission We will actively engage with these projects in particular Materials Design at the Exascale MaX and E CAM A meeting is now being organised by the EC for CoE projects in May 2016 in Brussels Networking with other international research data facilities such as the Materials Genome Initiative We will also reach other researchers through open access publications in high impact journals and presentations at scientific conferences and through one day hands on tutorials on the use of NOMAD

    Original URL path: https://nomad-coe.eu/index.php?page=outreach (2016-05-02)
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  • Members - NOMAD
    development and application of density functional theory DFT and many body methods for quantum transport as well as ground and excited states properties of solids and nanostructured materials including single molecule junctions metal organic interfaces metal oxides graphene and other two dimensional materials Some of his key achievements include pioneering the non equilibrium GW method for electron transport in nano scale junctions developing the linear response and excited state environment of the open source electronic structure code GPAW and demonstrating the novel bond nature mixed covalent dispersive existing at metal graphene interfaces Coworkers Dr Christoph Anthes Leibniz Supercomputing Centre Garching He received his PhD from the Johannes Kepler University Linz Austria in 2009 He is specialised in Virtual Reality and Collaborative environments and the responsible contact for the Virtual Reality and Visualisation Centre V2C at the Leibniz Supercomputing Centre Munich His research focuses on real time interactive and collaborative environments scientific and information visualisation as well as multi user game environments Dr Christian Carbogno Fritz Haber Institute of the Max Planck Society Berlin He received his PhD from the University of Ulm in 2009 has worked as postdoctoral scientist at the University of California Santa Barbara from 2010 to 2012 and since then has been a scientific researcher at the Fritz Haber Institute He is one of the core developers of the FHI aims code and in charge of coordinating the development activities in Berlin Dr Luz Calvo Barcelona Supercomputing Center She studied Technical Engineering of Telecommunications at the UPC Universitat Politécnica de Catalunya She has a Master in Multimedia Project Management and a Master in User Experience Design Currently she works as a UX Researcher at the Department of Scientific Visualization at BSC She teaches User Experience design at BAU University of Barcelona Design Centre and Information Architecture at UNIR International University of La Rioja She also coordinates the organization of the WIAD 2015 World Architecture Information Day in Barcelona Dr Alessio Comisso King s College London He received his PhD in physics electronic structure modelling from University of Trieste in 2007 and moved to KCL where he authored a number of research papers in collaboration with Alessandro De Vita s group He is currently a HPC manager of the KCL Natural and Mathematical Faculty s HPC facilities and has considerable experience in software hardware interaction including advanced parallel coding managing parallel communications infrastructures specifying testing and running high performance storage devices He is also an experienced instructor regularly delivering courses on HPC and data related software usage He will provide technical support to the KCL team Prof Gábor Csányi Deputy leader of Work Package 4 Big data analytics together with Prof Daan Frenkel University of Cambridge Gábor Csányi is an expert in atomistic simulation particularly in multiscale modelling that couples quantum mechanics to larger length scales He is currently engaged in applying machine learning techniques to materials modelling problems in particular to generate larger scale descriptions from data on smaller scales He is also interested in statistical problems in molecular dynamics Dr Fernando Cucchietti Barcelona Supercomputing Center He is the team leader of the BSC visualization team After getting his Ph D in quantum physics from the University of Cordoba Argentina he started working as a Director s Postdoctoral Fellow in Los Alamos National Laboratory USA From there he moved to Barcelona to work in the Institute of Photonic Sciences as a Caixa Manresa Postdoctoral Fellow After 14 years of fundamental research on quantum computing in 2011 Fernando moved to the Barcelona Supercomputing Center to work on high performance simulations for industry Since 2012 Fernando is also the team leader and data scientist of the BSC Visualization Team working on graphics video and interactive data visualizations Prof Adam S Foster Deputy leader of Work Package 3 Visualization together with Prof Risto Nieminen Aalto University He is the head of the Surfaces and Interfaces at the Nanoscale group SIN at Aalto University The group provides comprehensive experience in applying first principles and atomistic methods for studying nanoscale systems He obtained his PhD at University College London UK in 2000 After a post doctoral position in the Laboratory of Physics Helsinki University of Technology Finland he became an Academy of Finland Senior Fellow in 2004 at the same lab He was appointed Professor at the Department of Physics Tampere University of Technology Finland in 2009 In 2012 he returned to Helsinki as a tenured Associate Professor at Aalto University Prof Johann Christoph Freytag Humboldt Universität zu Berlin He is Professor for Databases and Information Systems at the Humboldt Universität zu Berlin His research interests span from query optimization and query processing in object relational database management systems ORDBMSs to privacy support in database systems and information systems data quality in databases semantic web and cloud computing He has accompanied the development of the NOMAD Repository significantly contributing to design and scalability of the database Dr Luca Ghiringhelli Leading Work Package 4 Big data analytics together with Matthias Scheffler Fritz Haber Institute of the Max Planck Society Berlin Since 2011 he has been a group leader in the theory group of the Fritz Haber Institute His background is in computational statistical mechanics and electronic structure methods applied for the evaluation of thermodynamic and kinetic properties of bulk materials surfaces and nano clusters Recently he started applying methods inspired to compressed sensing to the modeling of big data in materials science He is also involved in the development of the NOMAD repository Dr Rubén García Hernández Leading Work Package 3 Visualization together with Prof Arndt Bode Leibniz Supercomputing Centre Garching Expert for Graphic Visualization and Multimedia Georg Huhs Leading Work Package 2 NOMAD Encyclopedia together with Prof Claudia Draxl Barcelona Supercomputing Center He received his degree in physics at Graz University of Technology and works as researcher in the field of computational physics He has contributed to several plasma and electronic structure codes with parallelisation performance analysis and optimisation algorithmic changes parallel IO and software development processes Further he is one of

    Original URL path: https://nomad-coe.eu/index.php?page=team (2016-05-02)
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  • Internal - NOMAD
    Graphics HPC Services and Infrastructure Outreach Team Members Internal Codes News Latest News Workshop and schools Open positions Press Kit Press Releases Logo Contact Us Search Internal Please enter the password to access this page Not Logged in H2020 NOMAD

    Original URL path: https://nomad-coe.eu/index.php?page=internal (2016-05-02)
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