Fernando Martín (Professor at Universidad Autonoma de Madrid and Principal Investigator of XCHEM project) and Ricardo A. Matute (postdoctoral researcher in the team of the awarded Arieh Warshel, at Southern California University) reflect on the events which have led to the award of the Nobel Prize in Chemistry to three computational chemists (Martin Karplus, Michael Levitt, Arieh Warshel) for the development of multiscale models for complex chemical systems.
The recent contributions of Computational Chemistry to the interpretation of experimental results from all areas of chemistry has been enormous, and the 2013 Nobel Prize in Chemistry is a great recognition of the discipline.
The development of Computational Chemistry has been boosted by recent progress in High Performance Computing (HPC). In Spain, this kind of calculations can be done on supercomputers of the Spanish Supercomputing Network, as Mare Nostrum in Barcelona, or XCHEM supercomputer at the Autonomous University of Madrid (see figure). XCHEM supercomputer has been funded by the European Research Council through the program Advanced Grants.
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The Autonomous University of Madrid (UAM) and Fujitsu have signed a collaboration agreement for the creation of the new “Cátedra de Patrocinio” UAM-Fujitsu in Information Technologies, whose main objective is the promotion of education, research and innovation in Computing Science and Supercomputing, within the specific field of Fujitsu products and technologies
The director of this “Cátedra” will be Fernando Martín García, Professor of Physical Chemistry at UAM and principal investigator of XCHEM project, and the deputy director, Alberto Luna Fernández, director of the Center for Scientific Computing of the University (CC-UAM).
The agreement, signed on January 17, will provide a framework to encourage research on scientific computing and Big Data, with efforts to improve the functioning of the Centre for Scientific Computing. Special emphasis will be placed on training, conducting postgraduate teaching activities related to scientific computing and Big Data, both at doctoral and master’s level and in other specialization diplomas .
Source: UAM, Fujitsu, FUAM
Article by Fernando Martín on the recently awarded Nobel Prize in Chemistry to three computational chemists (Martin Karplus, Michael Levitt, Arieh Warshel) for the development of multiscale models for complex chemical systems.
Fernando Martin explains how experiments in Chemistry, Physics or Biology can also be carried out in supercomputers, as its group does in XCHEM spercomputer.
The Article appeared in the printed edition of the spanish national newspaper, El País (see image) and its digital edition.
Fernando Martin explains a bit of history about the 2013 Nobel Prize in Chemitry, which laurates three computational chemists (Martin Karplus, Michael Levitt, Arieh Warshel) for the development of multiscale models for complex chemical systems, and explains how experiments can also be carried out in supercomputers.
Fujitsu and Intel have published the case of XCHEM supercomputer as a success story:
The Supercomputing Center (CCC) at Universidad Autonoma de Madrid (UAM) has hosted an HPC Session organized by Intel, Fujitsu and CCC-UAM, devoted to show researchers trends in the field and to provide advice on the selection of the most suitable technological elements to develop their work.
Fujitsu and Intel offered a suitable technological solution to XCHEM project.
The event appeared in several media (Cloud Community, La Informacion, RRHHpress, Fujitsu, etc)
A FUJITSU supercomputer, equipped with the last generation of Intel® Xeon® E5-2670 processors, and a processing capacity of 27 teraflops, has been acquired to carry out the project.
Date: Thursday, May 17, 2012 10 h.
Place: Salón de actos del módulo 8, 2ª planta. Facultad de Ciencias. Universidad Autónoma de Madrid. Campus de Cantoblanco.
- 10:00 Inauguration: José Dorronsoro. Vice-Rector for Innovation, Transfer and Technology
- 10:05 Presentation of the new infrastructures of the UAM Computing Center and services offered: Alberto Luna, CC-UAM Director.
- 10:20 PLASMONANOQUANTA project: D. Francisco José García Vidal.
- 10:40 Biomol Informatics, S.L.: D. Paulino Gómez Puertas.
- 11:00 XCHEM project: D. Fernando Martín García.
- 11:20 Guided Visit to the Computing Center.
Today we have inaugurated XChem supercomputer and its hosting facilities at UAM.
The researchers Fernando Martín and Francisco José García Vidal, both awarded with a 2011-ERC-Advanced Grant have presented today the new Fujitsu supercomputers acquired to carry out their projects. Both computers have been funded by the European Research Council and will be hosted and maintained by the UAM-Scientific Computing Center.
The event has been chaired by José Dorronsoro, Vice-Rector for Innovation, Transfer and Technology at Universidad Autónoma de Madrid, with the participation of Nuria Fernández Monsalve, Vice-Rector for Research, and the Director of UAM-Computing Center, Alberto Luna, who presented its renovated infrastructures.
The two 2011-ERC-AdG awardees presented their funded projects and explained how super-computation is needed to carry out them. PLASMONANOQUANTA project (led by Prof. F.J. García Vidal), aims to work in depth along three ground-breaking lines of research that are at the cutting edge of the current research in Plasmonics: (i) Non-linear phenomena and Plasmonic lasing; (ii) Transformation Optics for Plasmonics and (iii) Quantum Plasmonics
XCHEM project (led by Prof. F. Martín) aims at studying the electronic and coupled electronic-nuclear dynamics in complex molecules at the attosecond or few-femtosecond time-scales, developing concepts and accurate theoretical tools to interpret the new generation of time-resolved experiments and to achieve ultrafast electronic control in chemistry.
The event finished with a guided visit to the UAM-Computation Center.
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The new XChem Supercomputer by FUJITSU has arrived to the UAM Scientific Computing Center. It includes the last generation of Intel® Xeon® E5-2670 processors and has a processing capacity of 27 teraflops.