COMP Center of Excellence Program

Transcription

1 COMP Center of Excellence Program Report of the Scientific Advisory Board members, Stephan Roche and Erio Tosatti Introduction: Following the invitation by the Academy of Finland, on November we took part in the first SAB meeting concerning the -- Center of Excellence in Computational Nanoscience -- COMP. The introductory remarks by Prof. Niemela and Prof. Pulkkinen gave a clear idea of the Finnish scientific scene, of the Academy of Finland involvement, and of the specific role and status of Aalto University. In his general presentation of COMP Prof. Nieminen, the COMP Director, reviewed first its history, the research highlights, and the precise context and means in which COMP operates. The rest of the meeting consisted of short presentations of research targets and strategies by each of the main group leaders, plus presentation of selected scientific results by two or three younger researchers, postdocs or students, plus a poster display of many other activities. Additional informal contact between the SAB members and COMP researchers, postdocs, and students went on during breaks, lunches, and dinner. At the end, the SAB met and discussed problems and highlights with Professor Helena Aksela, representative of the Academy of Finland, and Professor Ritva Dammert of Aalto University. COMP is composed by a number of research groups, represented in this meeting not just by their respective leaders (in brackets): MSP Multiscale Statistical Physics Group (Tapio Ala Nissilä) SIN Surfaces and Interfaces at the Nanoscale Group (Adam Foster) CHEM Physical Chemistry (Kari Laasonen) CSM Complex Systems and Materials (Mikko Alava) QD Quantum Dynamics (Päivi Törmä) EPM Electronic Properties of Materials (Martti Puska) QCD Quantum Computing and Devices (Mikko Möttönen) QMP Quantum Many Body Physics (Ari Harju) SOFT Soft and Molecular Matter (Olga Lopez Acevedo) MMM Materials and Molecular Modelling (Jaakko Akola) but also by two-three postdocs and students per each group, who presented the most active lines of current research. The SAB is impressed by the Center of Excellence COMP. It is strong, lively, with fully motivated researchers and international students and postdocs of considerable momentum. The Aalto University also appears to represent in many ways an ideal container for COE

2 COMP is coordinated by a world-class scientist with a broad coverage of several major current scientific challenges faced by the community. The Center has succeeded in gathering a lively body of experienced and outstanding young researchers who are currently at the cutting-edge of computational physics research. Sophisticated calculations and multiscale simulation methods, including DFT-based first principles approaches now extending to Dynamical Mean Field Theory, represent a natural reaffirmation of COMP's main strong point, further developed within European joint initiatives including Psi-k and CECAM. However COMP also explores a wider spectrum of quantum phenomena, from fundamental aspects of advanced quantum many body systems (Bose-Einstein condensates, ultracold quantum gases, spin qubits, exotic superconducting states such as FFLO, etc). On the other hand COMP does not ignore more practical and applications driven material and device themes in fields such as polymers, interfaces between liquids and solids, catalysis, nanostructures, and a large class of materials for microelectronics and energy applications. The center is benefiting from a robust infrastructure, provided by the Aalto University with support from the Academy of Finland, and by state of the art local high performance computing facilities, supplemented by the national large scale supercomputing resource (PRACE) and by an excellent networking with the important European actors (Psi-k, CECAM). Below, we further qualify our assessment of the groups and of the center as whole, offering some recommendations aimed at improving the long-term sustainability and impact of the center, as a leading platform for innovation by computational design in the European and worldwide scenes. Scientific activity, production and progress of the CoE A very important building block of the center lies in the general contribution of all groups to code development, either on home-made softwares or in collaboration within larger (mainly European-based) scale initiatives. This leads to a high number of crosslinking activities between groups in terms of methodological developments and common vision of current state-of-the-art and challenges. The center as a whole hence embodies a precious expertise and vision of up-to-date capabilities of computational science. It is an asset in the first place for the national environment, industry, education, and society together, providing access to best practices, know how, codes and software that are essential tools without which modern challenges cannot be met. In that spirit COMP harnesses advanced concepts of many-body physics for practical scopes such as the realistic modeling of materials and systems, as well as processes such as non-equilibrium dynamics and excited states of relevance for applications in sectors such as ICTs and Energy harvesting. Both represent essential approaches that draw on theory, simulation, and bottom-up physical understanding towards more applied research and industrial interest. Out of 9 groups forming COMP the oldest, EPM, is substantially larger than the rest in terms of staff members and scientific impact. Six (MSP, SIN, CSM, QD, QCD,

3 QMP) have similar size and an outstanding record in Finally, two groups (CHE and SMM) are growing, with smaller sizes and a still moderate impact in Efforts should be made during 2013 to foster the growth and impact of CHE and SMM, as well as improving their connection with other groups in terms of both methodology development and scientific targets. Joint activities have already started but could be reinforced. Similarly allocated resources should also be considered to bring these two groups to a size comparable to the others. COMP should also encourage by providing suitable support to young bright researchers and to group leaders in good positions to compete for European ERC starting or advanced grants. The future increase of ERC budget foreseen within the next EU frame H2020 will offer even more funding possibilities for individual as well as (maybe) for larger size institutions. COMP is in position to achieve large impact and to position several of its scientific leaders as ERC grantees, but this requires a scheduled action plan in view of future calls. Development of the CoE profile, e.g. integration and co-operation between the research groups COMP already demonstrates a high degree of internal networking and synergies. The EPM group has functioned as an incubator for the rest of the Center, driven by outstanding level, generosity and statesmanship of its distinguished and experienced leaders. The number of topics and code developments lines is large, sometimes overlapping and with at first sight some apparent fragmentation and a need for coordination. Given that three additional permanent staff (some with outstanding record such as Arkadi Krashenninikov) act as supporting members for all those activities, their respective field of responsibilities could be clarified, as well as their possible supporting duties for other groups of the center. Has there been added value or synergies in being a CoE (as compared to working in separate teams) The SAB recognizes and underlines a high added value in the coalescence of this multiplicity of groups within the same center of excellence. As mentioned previously, all groups share interest and expertise in code developments and exploration of challenging quantum phenomena, with much concrete cross-fertilization between groups, which also develop a competitive and efficient interface with outside experimental laboratories and companies.

4 Local and national authorities should be mobilized for the political support necessary to eventually reunite all COMP research groups in a single building. This seems a critical step to achieve as soon as possible, to ensure not only stronger group synergies and collaboration, but also to guarantee long-term sustainability of the center as a leading computational platform in condensed matter and nanoscience at the European level. Tight logistic architecture is essential for future success. COMP develops many different simulation codes, either based on local initiatives or within the context of European networks. The strategy in code development could be more clearly established, as well as collective efforts and responsibilities in terms of code maintenance, upgrading and implementation in computational infrastructures. There is no straightforward understanding of the organization and quality of technical support for the COMP groups concerning those issues. The efforts undertaken by the head of COMP to define, in close contact with other key players, a European vision and strategy for advanced simulations are very promising in the perspective of future H2020 program. Tangible support from national and local society appears to be necessary for the consolidation of COMP infrastructure and its worldwide visibility. This will be crucial for maximizing its positioning in future European programs, eventually including EU-funding for infrastructures. The EU-strategy in terms of HPC networks (PRACE) will also rest on the further emergence of scientific platforms such as COMP for bridging novel code developments and expertise in innovative materials and systems towards SMEs and larger size industries in all sectors of innovation (ICTs, materials, energy) Institutional support/core facilities available for the CoE The current computational resources accessible for all COMP groups can be considered satisfactory. Yet, the regular upgrading of resources is a natural process that will require recurrent funding. High performance local clusters are essential, regardless the offer and opportunities available in PRACE and other networks. The COMP directorate should maintain a clear vision of computational needs which will grow in time, as the groups increase in size and needs through external contracts. COMP should also actively search for institutional support to match the complementary resources that Aalto University, the Finnish Academy of Science and external stakeholders provide, so as to diversify the income of the center and complement its resources (in terms of research staff and direct funding for equipment). Stronger collaboration with external software s companies (ACCELRYS, SYNOPSIS) could be reinforced (also through European projects within H2020), focusing in sectors where excellence of COMP is growing (for instance the Phase Change Memory materials of interest for companies such as MICRON)

5 International visibility of the CoE COMP has succeeded in establishing an excellent combination of young and more senior researchers, and 2012 record provides clear evidence that the Center s performances are highly significant. The significant presence of foreign students and the increasing acquisition of foreign professors is a witness of COMP's visibility and internationality. Recommendations: To enhance visibility as independent research center (although related to Aalto University), COMP could establish an independent website. The current information through internet enters through which is not optimal for positioning as leading center in the European and international scene. Researcher career development (e.g. researcher training, position of post-docs and senior researchers, gender equality) COMP is providing good support to its group leaders, offering suitable conditions for growth, enlarged visibility in the international scene and access to highly performing computational resources. Conditions offered to researchers could still be improved, e.g., by trying to bring starting positions at a similar level of resources and scientific freedom closer to those offered by prime world level institutions. Preserving bottom-up research, unimpeded by prior and formal requirements of relevance, seems of great importance. Given the high number of group interface opportunities, joint postdoc positions between two or three different groups (when applicable) could be increased significantly, offering larger opportunities for young researchers in terms of scientific topics and applicability of software. International and national co-operation, e.g. visits to and from the CoE COMP already entertains a large number of internal collaborations, first within the European initiatives for software developments, and second through bilateral collaborations based on specific scientific themes. Excellent examples were presented including in particular collaboration with industries in and outside Europe. COMP should prepare to contribute and to flourish in the European scene through the new instruments that will shape H2020 European priorities and funding opportunities. One example is FET Flagship where two initiatives currently in competition are of direct interest for COMP (Guardian Angels and Graphene Flagships). Steps and

6 efforts by the COMP leadership have already been made, but forthcoming opportunities will probably require more proactive efforts. FET Flagship will issue external calls in spring 2013 to attract 20% new partners in the consortium. Contacts with Finnish research members presently participating in the core consortium could be pursued (see NOKIA Cambridge, NOKIA Finland and Aalto University in An additional recommendation is to position COMP as an active contributor to the RIS3: Research and Innovation Strategies for Smart Specialisation, which is an undergoing consultation program for developing policy support and investments on key national/regional priorities, challenges and needs for knowledge-based development. ( ation_en.pdf). This requires consultation with the proper Finnish agency in charge of the RIS3 program. CoE s impact to society (e.g. societal, technical, economic) The current impact of COMP to society is evaluated to be already remarkable by the Advisory Board in particularly with respect to Finnish education, and even more to Finnish industry and innovation effort. The sustainability of EU-funding will be likely connected to the design of new instruments in which advanced code developments and interface with SMEs and educational systems could yield strong societal impact. Educational aspects of COMP also are and will be important to society. The training of students and postdocs to computational natural sciences and engineering, and the crucial contribution to their scientific status, opportunities and careers, are hard to overestimate. Strong involvement with industry should continue. Proactive efforts are essential in view of H2020 of the EC to secure a suitable positioning of computational nanoscience in future calls. COMP is one of the big players and the vision of the center and its momentum needs to be positioned in current initiatives. Efforts should be made to enhance the role and visibility of COMP on the education and training scene. Aspects to which the CoE should draw attention when planning its next three-year working period (in the third year of the CoE period) The first 3-years period should achieve consolidation of all individual groups, especially the newborn ones, and establish a clearer strategy in terms of priorities and common objectives. The gathering of all COMP under the same roof is highly desirable, and local as well as national authorities should be called to help. COMP has the potential to keep growing scientifically, reinforcing existing lines of research and enlarging its connections towards industrial concerns. IP produced by the center could also be optimized as well as services provided to external entities. The emergence of a consolidated EU-supported center of excellence on computational

7 nanoscience should be pursued in the future. To achieve this type of very desirable growth, COMP might however require additional resources, not envisioned at an early stage. The need for additional resources not initially planned in the COMP COE proposal might be addressed and rationalized during the next Advisory Board meeting in spring Preparations for the future change of leadership of COMP, a delicate process already foreseen in the agreement, could perhaps be accompanied by some form of joint or external consultation in the decision-making process.