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The aim of this program is to foster the development of new mathematical tools and formalisms that will enable a new generation of ultra-scalable algorithms for a broad range of applications in computational materials science. Topics of interest will include strategies for scalable single-scale simulations, novel massively-parallel scale-bridging algorithms, and integration of extreme-scale computing into experimental and data science workflows. The program will bring together applied mathematicians, materials scientists, computer scientists, and method developers interested in unlocking the potential of upcoming exascale architectures through novel mathematical approaches.

Institute for Pure and Applied Mathematics (IPAM), UCLA

The vast majority of the computing power available to the materials science community is consumed by a relatively small number of workhorse methods, such as molecular dynamics and density functional theory. These methods have been adapted to run on parallel platforms for decades, but the focus has firmly been on weak-scaling, i.e., on scaling the problem size with the number of processors. While high-performance weak-scaling implementations of these methods are extremely valuable, the focus on increasing length-scales limits opportunities for scientific discovery. Transformative impact requires the capability to leverage computing resources to simultaneously and flexibly increase length scales, time scales, and accuracy. Increasing simulation timescales requires a deep understanding of the mathematics of rare in order to inform novel methods that are specially tailored from the start, as well as strong-scaling computational engines that can leverage large computational resources on problems of relatively small sizes. This requires a dramatic rethinking of how basic algorithms in materials science are derived and implemented. Similarly, the exponential increase in computer resources now enables very high accuracy simulations with methods such as coupled clusters or quantum Monte Carlo. These methods are extremely powerful, but they tend to scale poorly with the number of electrons. The development of new flexible methods where accuracy can be systematically adjusted in order to modify the tradeoff between size and time scales would therefore be extremely beneficial. This workshop will focus on recent development of new mathematical approaches to intensive calculations at massive scale with a focus on new ways to improve scalability (both weak and strong) and extend simulations along the size, time, and accuracy axes simultaneously.

Part of the Long Program New Mathematics for the Exascale: Applications to Materials Science, Integration of direct simulations, online data analysis, and experimental data. Mathematical methods for data assimilation. Large-scale inverse problems. Computation-aided online experimental design at massive scales. Active exploration of chemical space using massive quantum calculations. Workflow infrastructure. Integration of numerically-intensive calculations with ML/data-science at scale.

Calcul scientifique et science des données,    Physique de la matière condensée et des matériaux

Institute for Pure and Applied Mathematics, UCLA.

Quantitatively predicting the properties of “real” structural materials is an extremely challenging endeavor, as macroscale properties depend on characteristics of the material at every scale, from nanometers (short range order, point defects, etc.), to micrometers (grain size, extended defects, etc.), to centimeters (texture, etc.). Similarly, relevant timescales range from atomic vibrations (picoseconds) to microstructural evolution times (hours to years). This extreme breadth of size and time scales makes the accurate simulations with fully-resolved atomic-scale tools (e.g., molecular dynamics) hopeless. Practical solutions must therefore rely on scale-bridging approaches that systematically upscale the lower scale physics into computationally tractable higher-scale constructs. The premise of this workshop is that extreme-scale computing can breathe new life into the field of multiscale modeling by addressing the problems identified above with brute force computing. This workshop will focus on new mathematical approaches to multiscale/multiphysics modeling, with a particular emphasis on the many theoretical and numerical challenges faced at the exascale. The goal is to bring together specialists in a range of massively parallel algorithms and researchers interested in improving the scalability of current techniques.

Part of the Long Program New Mathematics for the Exascale: Applications to Materials Science, Integration of direct simulations, online data analysis, and experimental data. Mathematical methods for data assimilation. Large-scale inverse problems. Computation-aided online experimental design at massive scales. Active exploration of chemical space using massive quantum calculations. Workflow infrastructure. Integration of numerically-intensive calculations with ML/data-science at scale.

Calcul scientifique et science des données,    Physique de la matière condensée et des matériaux

The CHEP conferences address the computing, networking and software issues for the world’s leading data‐intensive science experiments that currently analyze hundreds of petabytes of data using worldwide computing resources. The Conference provides a unique opportunity for computing experts across Particle and Nuclear Physics to come together to learn from each other and typically attracts over 500 participants. The event features plenary sessions, parallel sessions, and poster presentations; it publishes peer-reviewed proceedings. The focus of the conference evolves with time to highlight changing technologies and major scientific initiatives.

Institute for Pure and Applied Mathematics (IPAM), UCLA

The final workshop of this program will be an event designed to promote the generation of tangible products from the long program and to explore the best practices in setting up a computational co-design process that ranges from derivation of the key formalisms, to the design of the computational approach, and finally to its implementation. The vision of the program is that the long-term participants will self-organize into working groups designed to identify, analyze, and solve key problems that impede the effective use of extremescale computing in materials science. In order to ensure that these advances make their way into the hands of the community at large, this IPAM “hackathon” will gather code developers, mathematicians, method developers, and computer scientists and engineers from the computer vendors for a week of discussion, hands-on development, and implementation of the new ideas generated during the program. A key objective will be to ensure the transition from “research” codes into “production” codes that can be used and further improved by the community. As such, significant parts of the workshop will involve participants organizing into working groups in order to solve (or take the first steps in solving) practical issues that will have been raised throughout the program. The workshop will include a short series of talks where lead developers of various projects will share their experience and processes when attacking new problems related to evolving architectures, either in terms of new mathematical formalism, increasing computational scales, and architectural details.

Part of the Long Program New Mathematics for the Exascale: Applications to Materials Science, Integration of direct simulations, online data analysis, and experimental data. Mathematical methods for data assimilation. Large-scale inverse problems. Computation-aided online experimental design at massive scales. Active exploration of chemical space using massive quantum calculations. Workflow infrastructure. Integration of numerically-intensive calculations with ML/data-science at scale.

American Nuclear Society (ANS)

Energie nucléaire,    Thermodynamique, dynamique des fluides et physique statistique