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UID:submissions.pasc-conference.org_PASC23_sess114@linklings.com
SUMMARY:MS3D - Interdisciplinary Challenges in Multiscale Materials Modeli
 ng
DESCRIPTION:Minisymposium\n\nLarge-scale first-principles simulations play
  an ever-increasing role in the development of modern materials and occupy
  a noteworthy share of the world’s supercomputing resources. The underlyin
 g models can be remarkably complex and involve e.g. non-linear PDEs or mul
 ti-linear algebra. Materials simulation workflows therefore commonly featu
 re a coupling of different physical models balancing various tradeoffs bet
 ween accuracy and computational cost. Data-driven approaches are well-esta
 blished to replace the expensive parts of the modeling procedure by cheape
 r statistical surrogates, but also induce necessary communication between 
 experts at the various physical and modeling scales. Moreover targeting la
 rger and more involved materials requires improvements with respect to the
  efficiency, robustness and reproducibility of simulations, challenges tha
 t can only be tackled in close collaboration between mathematics, computer
  science and application scientists. With this minisymposium we want to co
 ntribute to overcoming interdisciplinary barriers in materials modeling. W
 e invite researchers from the application domain to introduce the current 
 state and open issues of the field. Moreover we will discuss measures rela
 ted to education, outreach and software infrastructures, which foster mult
 i-disciplinary synergies. For example we will describe community codes, wh
 ich support research thrusts all the way from model problems to full-scale
  applications and provide examples of recent successes.\n\nIt’s All About 
 That Bayes: Data-Driven Insights into Energy Devices without the Black Box
 \n\nLarge black-box models such as neural networks are exciting and powerf
 ul tools, but they’re not the only way to learn from data! I will demonstr
 ate Bayesian parameter estimation to extract unprecedented insights from s
 imple electrical characterization of photovoltaic devices. By running a ph
 ys...\n\n\nRachel Kurchin (Carnegie Mellon University)\n------------------
 ---\nFostering Interdisciplinary Research in Materials Modelling by Compos
 able Julia Software\n\nAiming for simple code composability and a language
  that appeals to researchers all across computational science have always 
 been the key goals of the Julia programming language. I will illustrate th
 e advantages this brings with respect to interdisciplinary research and sk
 etch the current state of t...\n\n\nMichael Herbst (EPFL)\n---------------
 ------\nSoftware Development and Educational Efforts at the Molecular Scie
 nces Software Institute\n\nSoftware tools form the foundation of computati
 onal molecular science (CMS), a discipline that plays a prominent role in 
 many fields, including physics, chemistry, materials science, and chemical
  engineering. The Molecular Sciences Software Institute (MolSSI), funded b
 y the United States National Sc...\n\n\nJessica Nash (The Molecular Scienc
 es Software Institute, Virginia Tech) and T. Daniel Crawford (Virginia Tec
 h)\n---------------------\nToward Robust Materials Simulations with Common
  Workflow Interfaces in AiiDA\n\nIn recent years, "materials by design" ha
 s become a very powerful approach, requiring to run large numbers of simul
 ations on supercomputers to build databases of computed properties. I will
  describe the resulting challenges and how we address them in our Open Dig
 ital Infrastructure, based on AiiDA (...\n\n\nGiovanni Pizzi (Paul Scherre
 r Institute)\n\nDomain: Chemistry and Materials\n\nSession Chair: Michael 
 Herbst (EPFL)
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