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DTSTART;TZID=America/Detroit:20251209T114500
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DTSTAMP:20260625T010745
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SUMMARY:Ph.D. in Scientific Computing Seminar Series
DESCRIPTION:The MICDE PhD Student Seminar Series showcases the research of students in the Ph.D. in Scientific Computing. Lunch will be served. These events are open to the public\, but we request that all who plan to attend register in advance. Planned sessions will be canceled if no one signs up to present\, and registered attendees will be notified. \nIf you have any questions\, please email micde-phd@umich.edu. \nRegister to attend \n  \n\nImproving Slater Orbital Integration Accuracy through Prolate Spheroidal Coordinates\nThe core of electronic structure calculations is the integration of forces exerted on and by\nelectrons and nuclei in a system. Some of these interactions have forms which manifest in such a way that makes integration challenging depending on the choice of basis (specifically Slater Type Orbitals (STOs)). This difficulty lies in the fact that not all integrals have a known analytically integrable form when Slater functions are used as a basis. The Prolate Spheroidal coordinate system has only been applied to diatomic systems\, but offers an advantage in numerical integration accuracy over more generally applicable schemes. A third center is added in the PS coordinate grid in this work\, where we will note the challenges and steps taken to handle a third center. It is important to note that the addition of a third center is sufficient to solve all integrals required by the Hamiltonian under the Resolution of the Identity(RI) approximation. Analysis was performed using metrics which test the scheme directly (error values for integral matrix elements) and indirectly(applying integrals to Hartree-Fock(HF) and post-HF methods to get observables). The methods ability to accurately calculate 2-center properties allows for the use of larger basis sets which were previously unserviceable. \nAlexander Stark (Chemistry and Scientific Computing)\nThis is Alexander Stark\, he is in the Zimmerman group in the chemistry department\, his research involves refining different levels of wave-function theory as to improve the accuracy of predictions. \n\nMultiscale Modeling of Radical and Vibrational Pathways in Plasma-Assisted Ammonia Synthesis on Fe(110) and Ni(111)\nLow-temperature plasma (LTP)-assisted ammonia synthesis is a promising alternative to the Haber-Bosch process for decentralized\, renewable energy-driven production. Progress has been limited by an incomplete mechanistic understanding\, particularly the debated roles of vibrationally excited N2(g)\,ν and plasma-generated N · /H · radicals\, which may explain the unexpected insensitivity of catalyst performance across metals. We apply first-principles multiscale modeling—combining density functional theory (DFT) calculations and a packed-bed reactor microkinetic model—to disentangle these contributions to LTP-assisted NH3(g) synthesis over Fe(110) and Ni(111) catalysts. The model incorporates an experimentally derived vibrationally excited N2(g)\,ν distribution from a radiofrequency (RF) plasma source and accounts for their vibrational surface quenching. The model predicts that vibrational excitation enhances the dissociation of N2(g)\,ν on Ni but its impact on Fe is limited. Quenching of vibrationally excited N2(g)\,ν\ndue to collisions with the reactor walls and the catalyst surface does not significantly affect ammonia yields on either catalyst\, with less an an order of magnitude increase. In contrast\, Eley-Rideal reactions involving N · and H · radicals dominate ammonia formation\, bypassing the conventional rate-controlling steps of thermal catalysis on Fe and Ni materials. This mechanistic picture explains the experimentally observed insensitivity of ammonia production rates to metal catalyst identity and highlights the central role of radical chemistry in plasma-assisted ammonia synthesis. \nOluwatosin Ohiro (Chemical Engineering and Scientific Computing)\nOluwatosin earned his primary degree in petroleum and gas engineering and worked for several years as a reservoir engineer and oil asset planner. He is currently pursuing his PhD in the Chemical Engineering Department under the supervision of Prof. Bryan Goldsmith. His research focuses on the interface of computational materials science and heterogeneous catalysis. \n\nQuantifying the state of inflammation in invasive lobular breast cancer using a one-class logistic regression algorithm\nAfter invasive ductal cancer (IDC)\, invasive lobular cancer (ILC) is the second most diagnosed type of breast cancer. Given complexities with detection\, patients with ILC may be diagnosed at an advanced stage of disease\, presenting larger tumors and a higher metastasis incidence when compared to IDC. It is increasingly appreciated that the immune system plays a crucial role in both primary tumor and metastatic progression and is a complex balance of both innate and adaptive immune interactions. Critically\, the success of modern immunotherapies\, such as immune checkpoint blockade\, depends not only on the T cells on which they directly act\, but also the complicated and often contradictory influence of innate myeloid cells on the lymphoid compartment. Innate myeloid cells in the tumor microenvironment (TME) have the potential to be both pro- and anti-cancer and often present in a spectrum within the TME. The dynamic nature of these immune components makes understanding and interpreting the state of the immune system in the TME very difficult. Simple methods\, like quantifying tumor infiltrating lymphocytes (TILs) or tumor-associated macrophages (TAMs) do not account for the function of these cells\, which may be pro- or anti-tumor. We investigated the role of the immune system in the tumor microenvironment (TME) of ILC by developing a machine learning-based inflammation score (IS) that can quantify the complex state of the immune system within a primary tumor on a numerical scale from pro- to anti-inflammatory. We correlate the IS with overall survival and disease-free survival to set prognostic thresholds for immune dysregulation. \nKate Griffin (Biomedical Engineering and Scientific Computing)\nKate is a PhD Candidate in Biomedical Engineering in the Shea Lab. Her research involves engineering nanoparticles to reverse immunosuppression in metastatic breast cancer\, and using computational methods to understand immune dysregulation in the metastatic niche.
URL:https://micde.umich.edu/event/workshop-seminarph-d-in-scientific-computing-seminar-series-7/
LOCATION:North Quad – 2185
CATEGORIES:Astronomy,Chemical Engineering,Chemistry,College Of Engineering,Computational Science,computing,Electrical And Computer Engineering,Electrical Engineering and Computer Science,Engineering,Free,Graduate,Graduate and Professional Students,Graduate School,Graduate Students,In Person,Interdisciplinary,Mechanical Engineering,Micde,Michigan Engineering,Networking,Phd Seminar,Political Science,Prospective Graduate Students,Rackham,Research,Science,Scientific Computing,Seminar,Talk
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END:VEVENT
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DTSTART;TZID=America/Detroit:20260129T140000
DTEND;TZID=America/Detroit:20260129T150000
DTSTAMP:20260625T010745
CREATED:20251125T210910Z
LAST-MODIFIED:20260522T151806Z
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SUMMARY:MICDE - Mechanical Engineering Seminar - Elif Ertekin\, University of Illinois Urbana-Champaign
DESCRIPTION:Bio: Elif Ertekin is an Andersen Faculty Scholar\, Associate Professor\, and Associate Head for Graduate Programs in the Mechanical Science and Engineering Department at the University of Illinois at Urbana-Champaign. She is a faculty affiliate of the National Center for Supercomputing Applications (NCSA) and the Materials Research Laboratory (MRL). Her research interests center on the theory and modeling of materials\, with an emphasis on probabilistic and stochastic methods. She focuses on developing a microscopic understanding of atomic and electronic scale processes in materials\, with applications areas in thermal transport\, energy conversion\, and defect chemistry. She received BS degrees in Mathematics and in Engineering Science and Mechanics from Penn State\, a PhD in Materials Science and Engineering from UC Berkeley\, and she carried out post-doctoral work at the Berkeley Nanoscience and Nanoengineering Institute and the Massachusetts Institute of Technology. She is an Associate Editor for the Journal of Applied Physics and a Divisional Associate Editor for\nPhysical Review Letters. \nPhysical Mechanisms or Learned Patterns? Reconciling First-Principles Models with Machine Learning for Predictive Materials\nPredictive materials simulation has long been rooted in first-principles descriptions of physical mechanisms\, grounded in quantum mechanics but limited by tractable length scales\, sampling challenges\, and the accuracy-cost tradeoff. Today\, machine-learning methods seek to transform materials science by revealing patterns in data extending beyond conventional modeling. My talk will explore how these two paradigms\, mechanistic simulation and data-driven learning\, can act synergistically to accelerate materials discovery and understanding. I will begin by outlining what first-principles simulations can currently achieve and where their limitations arise\, using examples from our work in thermoelectrics\, wide-band-gap semiconductors\, ion-transport materials\, and structural alloys. Building on this foundation\, I will show how machine-learning approaches\, when designed with materials-specific considerations such as symmetries and invariances\, can enhance traditional methods. Examples include symmetry-aware generative models for inorganic crystalline solids and machine-learning solutions to the many-body electronic-structure problem that rival high-accuracy quantum methods. Together\, these examples highlight how integrating mechanisms and patterns can help advance predictive materials simulations.\ \n\nThe MICDE 2025-26 Seminar Series is open to all. \nThis seminar is organized by the Michigan Institute for Computational Discovery & Engineering (MICDE) and the Department of Mechanical Engineering. Prof. Ertekin will be hosted by Prof. Chenhui Shao\, Associate Professor of Mechanical Engineering. \nThis is an in-person event. This seminar will not be recorded! \nGraduate Certificate in Computational Discovery and Engineering\, and MICDE fellows\, please use this form to record your attendance. \nQuestions? Email MICDE-events@umich.edu
URL:https://micde.umich.edu/event/micde-seminar-elif-ertekin-uiuc/
LOCATION:Lurie Robert H. Engin. Ctr – Johnson Rooms (LEC 3213)
CATEGORIES:College Of Engineering,Featured Events,Mechanical Engineering,Micde,Micde Seminar,MICDE Seminar Series,Seminar
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DTSTART;TZID=America/Detroit:20260210T150000
DTEND;TZID=America/Detroit:20260210T160000
DTSTAMP:20260625T010745
CREATED:20260127T154702Z
LAST-MODIFIED:20260128T143051Z
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SUMMARY:MICDE - NERS - MIPSE Joint Seminar: Brian Haines\, Los Alamos National Laboratory
DESCRIPTION:Bio: Brian M. Haines is a Senior Distinguished Scientist in the Eulerian Codes group in the X-Computational Physics division at Los Alamos National Laboratory. He is currently the lead for the Ignition Applications project\, which includes the THOR and BrassOwl experimental campaigns on the National Ignition Facility. Brian leads the effort to produce LANL xRAGE pre-shot predictions and post-shot analysis of high-yield implosion attempts on the National Ignition Facility. Brian led the decadal effort to develop the xRAGE radiation-hydrodynamics code into a state-of-the-art tool for modeling inertial confinement fusion (ICF) and high-energy density physics experiments and has pioneered the use of xRAGE to perform large-scale high-resolution full-physics three-dimensional simulations of ICF implosions to understand the impacts of hydrodynamic instabilities and engineering features. Prior to his current position\, Brian was a Metropolis postdoc in the Methods & Algorithms group from 2011-2013 and did various internships as a student with Argonne National Laboratory\, LANL\, the National Security Agency\, and the Institute for Defense Analyses’ Center for Communications Research. Brian received a Ph.D. in mathematics from Penn State University in 2011 and a B.A. in mathematics and physics from New York University in 2006. Brian has co-authored 100 peer-reviewed publications that have received over 3\,400 citations and has been awarded a Secretary’s Honor Award from DOE\, four distinguished performance awards from LANL\, five defense program awards of excellence from NNSA\, an ICF program award from Lawrence Livermore National Laboratory (LLNL)\, and a Director’s Science and Technology Award from LLNL. \n  \nRadiation-hydrodynamics Modeling & Application to Prediction of Inertial Confinement Fusion Experiments\nThe xRAGE radiation-hydrodynamics code is a state-of-the art simulation tool for modeling inertial confinement fusion experiments. xRAGE is one of only three radiation-hydrodynamics codes developed in the U.S. with sufficient physics to credibly model both capsule implosions as well as the high-Z cylindrical hohlraums used to convert laser energy into an X-ray drive for the capsule. xRAGE solves the equations for hydrodynamics and other physics in an Eulerian reference frame and features adaptive mesh refinement\, which makes it uniquely well-suited to accurately modeling capsule defects and engineering features that are important factors limiting capsule performance. In the first half of this talk\, we will discuss the physics modeling capabilities and algorithms available in xRAGE with an emphasis on those relevant to high-energy-density physics and inertial confinement fusion. In the second half of the talk\, we will discuss the successful application of xRAGE to provide pre-shot predictions for seventeen high-yield capsule implosions on the National Ignition Facility. This will include the modeling methodology\, how we establish prediction uncertainties\, and how we have learned from prediction failures to improve the methodology. Our predictions have exhibited a 67% success rate thus far\, which is much higher than other pre-shot predictions over the same set of experiments. \n  \n\n  \nThe MICDE 2025-26 Seminar Series is open to all. \nThis seminar is organized by the Michigan Institute for Computational Discovery & Engineering (MICDE)\, the Department of Nuclear Engineering & Radiological Sciences (NERS) and the Michigan Institute for Plasma Science and Engineering (MIPSE). \nThis is an in-person event. \nGraduate Certificate in Computational Discovery and Engineering\, and MICDE fellows\, please use this form to record your attendance. \nQuestions? Email MICDE-events@umich.edu
URL:https://micde.umich.edu/event/brian-haines-los-alamos-national-laboratory/
LOCATION:Lurie Robert H. Engin. Ctr – Johnson Rooms (LEC 3213)
CATEGORIES:College Of Engineering,Featured Events,Micde,Micde Seminar,MICDE Seminar Series,Nuclear Engineering and Radiological Sciences,Seminar
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DTSTART;TZID=America/Detroit:20260317T160000
DTEND;TZID=America/Detroit:20260317T170000
DTSTAMP:20260625T010745
CREATED:20260306T144640Z
LAST-MODIFIED:20260306T144640Z
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SUMMARY:Mathematics - MICDE - MCAIM joint colloquium: Peter Bosler\, Sandia National Laboratories
DESCRIPTION:Bio:  Dr. Bosler received his B.S. degree with Honors in Oceanography from the U.S. Naval Academy in 2002. In 2002-2007\, he served as an officer in the U.S. Navy with active duty service that included both surface warfare and meteorology/oceanography operational support. Upon completing his service\, he started graduate studies at the University of Michigan and received a Ph.D. degree in Applied and Interdisciplinary Mathematics in 2013. In 2014\, he received the John von Neumann Postdoctoral Fellowship at Sandia National Laboratories\, and thereafter\, he became a staff member in the Center for Computing Research at Sandia. His projects involve close coupling between numerical methods development\, data collection\, application science\, and high-performance computing. Recent projects focus on climate modeling and plasma physics. Dr. Bosler received the Department of Energy Early Career Award for Advanced Scientific Computing in 2022 and the Presidential Early Career Award for Science and Engineering in 2025. \nAccelerating Earth System Simulation\nAbstract: Providing high-quality “actionable information” for strategic risk analysis is amongst the primary goals of the U.S. Department of Energy’s Exascale Earth System Model (E3SM). The simulation speed required to generate high-quality localized predictions at seasonal-to-decadal time scales is very high. In this talk\, we highlight some algorithmic design decisions that combine new research with classical numerical methods to enable E3SM’s ultra-high resolution configuration to achieve exascale performance and win the inaugural Gordon Bell Prize for Climate in 2023. Our design strategies tailor mathematical methods to both the unique features of the application space and to the heterogeneous computing architectures of exascale supercomputers. Ultimately\, these efforts doubled the speed of the most computationally demanding component of E3SM\, its atmosphere model. We will also discuss new and ongoing research associated with opportunities afforded by these performance gains. \n  \n\n  \nThe MICDE 2025-26 Seminar Series is open to all. \nGraduate Certificate in Computational Discovery and Engineering\, and MICDE fellows\, please use this form to record your attendance. \nQuestions? Email MICDE-events@umich.edu
URL:https://micde.umich.edu/event/math-micde-mcaim-peter-bosler-sandia/
LOCATION:1360 East Hall\, 530 Church St.\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Climate and Space Sciences and Engineering,College Of Engineering,Featured Events,Mathematics,Mechanical Engineering,Micde,Micde Seminar,MICDE Seminar Series,Seminar
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DTSTART;TZID=America/Detroit:20260529T110000
DTEND;TZID=America/Detroit:20260529T120000
DTSTAMP:20260625T010745
CREATED:20260514T175620Z
LAST-MODIFIED:20260601T195905Z
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SUMMARY:MICDE - Mechanical Engineering seminar: Phani Motamarri\, Indian Institute of Science\, Bangalore
DESCRIPTION:Bio: Phani Motamarri is an Assistant Professor in the Department of Computational and Data Sciences at the Indian Institute of Science\, Bengaluru\, where he leads the MATRIX Lab. He is an alumnus of the University of Michigan–Ann Arbor\, where he earned his PhD in Mechanical Engineering.\nHis research lies at the intersection of computational mechanics\, materials science\, numerical analysis\, and high-performance computing. His work focuses on developing mathematical techniques and hardware-aware algorithms for quantum modeling of materials\, with applications to structural and functional materials and multiscale modeling methodologies. He is also interested in machine learning frameworks for accelerating materials discovery and quantum computing\, particularly in the context of quantum-centric supercomputing. \nProf. Motamarri’s research contributions include advances in finite-element methods\, numerical analysis\, and large-scale scientific software development. He is one of the lead developers of DFT-FE\, an open-source\, massively parallel finite-element code for density functional theory calculations. He received the ACM Gordon Bell Prize in 2023 and was a finalist for the ACM Gordon Bell Prize in 2019. \nInexact yet Accurate: Unlocking Quantum Modeling of Materials at Scale through Approximation-Tolerant Algorithms\nAbstract:  Modern computing architectures increasingly rely on iterative solvers that employ reduced-precision computation and communication-reduction techniques to lower time-to-solution and improve scalability. However\, eigensolvers in scientific simulations have struggled to exploit such approximations without compromising accuracy. We present an eigensolver R-ChFSI\, a residual-based reformulation of Chebyshev Filtered Subspace Iteration (ChFSI) provably tolerant to inexact matrix–vector products. By expressing the Chebyshev recurrence in terms of residuals rather than eigenvector estimates\, R-ChFSI naturally accommodates multiple sources of approximation\, including reduced-precision arithmetic (FP32 and TF32) in the filtering step\, lossy compression with compression ratios exceeding 4x for inter-process communication\, and approximate inverses for generalized eigenproblems\, while preserving eigensolver robustness. Large-scale experiments on GPU accelerators are conducted using finite-element discretized generalized eigenproblems arising in Kohn–Sham density functional theory for quantum modeling of materials. The results demonstrate that R-ChFSI achieves eigen-residual norms orders of magnitude smaller than standard ChFSI under comparable inexactness\, while delivering substantial performance gains. This work provides a practical pathway toward approximation-tolerant eigensolvers enabling accurate and scalable simulations on modern computing architectures. \n\nThe MICDE 2025-26 Seminar Series is open to all. \nGraduate Certificate in Computational Discovery and Engineering\, and MICDE fellows\, please use this form to record your attendance. \nQuestions? Email MICDE-events@umich.edu
URL:https://micde.umich.edu/event/micde-me-seminar-phani-motamarri-iisc/
LOCATION:1311 EECS\, 1301 Beal Ave.\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:College Of Engineering,Computational Science,Featured Events,Graduate Students,Mechanical Engineering,Micde,Micde Seminar,MICDE Seminar Series,Seminar
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