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DTSTART;TZID=America/Detroit:20181005T150000
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SUMMARY:MICDE Seminar: Pavel Bochev\, Center for Computing Research\, Sandia National Laboratories
DESCRIPTION:Bio: Pavel Bochev is a Distinguished Member of the Technical Staff at Sandia National Laboratories in Albuquerque where he works in the Center for Computing Research. He joined Sandia in 2000 after six years of teaching and research at the University of Texas at Arlington. \n\nPavel’s research interests include compatible discretizations for partial differential equations\, optimization and control problems\, and the development of new\, property preserving heterogeneous numerical methods for complex applications relevant to the mission of the US Department of Energy and the National Nuclear Security Administration.\n\nPavel’s thesis was awarded the SIAM Student paper prize in 1994. In 2012 he was elected a Fellow of the Society for Industrial and Applied Mathematics. Pavel is a recipient of 2014 US Department of Energy’s E. O. Lawrence Medal in the category of “Computer\, information and knowledge sciences”. This award honors U.S. scientists and engineers\, at mid-career\, for exceptional contributions in research and development supporting the Department of Energy and its mission to advance the national\, economic and energy security of the United States. In 2017 Pavel was awarded the Thomas J.R. Hughes Medal by the U.S. Association for Computational Mechanics for his contributions to the field of numerical partial differential equations.\n\nPavel has authored and co-authored over 100 research papers\, two books and several book chapters\, and has given numerous plenary and invited lectures in the US and abroad. He served two terms as Editor-in-Chief of the SIAM Journal on Numerical Analysis and is currently member of the editorial board of SINUM. \nCompatible Mesh-Free Methods\nParticle and mesh-free methods offer significant computational advantages in settings where quality mesh generation required for many compatible PDE discretizations may be expensive or even intractable. At the same time\, the lack of underlying geometric grid structure makes it more difficult to construct mesh-free methods mirroring the discrete vector calculus properties of mesh-based compatible and mimetic discretization methods. In this talk we survey ongoing efforts at Sandia National Laboratories to develop new classes of locally and globally compatible meshfree methods that attempt to recover some of the key properties of mimetic discretization methods. \nWe will present two examples of recently developed “mimetic”-like meshfree methods. The first one is motivated by classical staggered discretization methods. We use the local connectivity graph of a discretization particle to define locally compatible discrete operators. In particular\, the edge-to-vertex connectivity matrix of the local graph provides a topological gradient\, whereas a generalized moving least-squares (GMLS) reconstruction from the edge midpoints defines a divergence operator. The second method can be viewed as a meshfree analogue of a finite volume type scheme. In this method\, the metric information that would be normally provided by the mesh\, such as cell volumes and face areas\, is reconstructed algebraically\, without a mesh. This reconstruction process effectively creates virtual cells having virtual faces and ensures a local conservation property matching that of mesh-based finite volumes. In contrast to similar recent efforts our approach does not involve a solution of a global optimization problem to find the virtual cell volumes and faces areas. Instead\, we determine the necessary metric information by solving a graph Laplacian problem that can be effectively preconditioned by algebraic multigrid. \nSeveral numerical examples will illustrate the mimetic properties of the new meshfree schemes. The talk will also review some of the ongoing work to build a modern software toolkit for mesh-free and particle discretizations that leverages Sandia’s Trillinos library and performance tools such as Kokkos. \nThis is a joint seminar with the Applied and Interdisciplinary Mathematics program. Dr. Bochev is being hosted by Prof. Robert Krasny (Mathematics). If you would like to meet with him\, please send an email to micde-events@umich.edu
URL:https://micde.umich.edu/event/micde-seminar-pavel-bochev-center-for-computing-research-sandia-national-laboratories/
LOCATION:1084 East Hall\, 530 Church St.\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series
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DTSTART;TZID=America/Detroit:20181009T160000
DTEND;TZID=America/Detroit:20181009T170000
DTSTAMP:20260608T191421
CREATED:20230905T171421Z
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SUMMARY:MICDE Seminar: Nandini Ananth\, Department of Chemistry and Chemical Biology\, Cornell University
DESCRIPTION:Bio: Nandini Ananth is an associate professor in the department of Chemistry and Chemical Biology at Cornell University. She received her bachelor’s degree in Chemistry from Stella Maris College in Chennai\, India\, and a Masters in chemistry from the Indian Institute of Technology Madras.  Nandini moved to the United States in the fall of 2003 to pursue doctoral research at the University of California\, Berkeley in William Miller’s group\, working on developing semiclassical methods to model quantum dynamical behavior in complex chemical reactions. Upon graduation\, she accepted a position as postdoctoral scholar in Thomas Miller’s group at the California Institute of Technology\, Pasadena\, where her research focused on developing path-integral methods for the simulation of electronically nonadiabatic processes in the condensed phase. She joined the faculty of the department of Chemistry and Chemical Biology at Cornell University in the Fall of 2012\, and during her time here has received the Cottrell Scholar Award\, NSF CAREER Award\, NSF EAGER Award\, Sloan Research Fellowship\, and Army Research Office’s Young Investigator Award. \nCharge Transfer Dynamics\, Excited State Energetics\, and Organic Photovoltaics\nDesigning molecular materials for use as organic photovoltaics\, molecular electronics\, and photocatalysts is a multifaceted challenge requiring a detailed understanding of both the excited state energetics and the dynamics of charge and energy transfer. We address the dynamic challenge by developing new methods based on the path integral formulation of quantum mechanics that are uniquely suited to the simulation of photo-initiated excited state dynamics in the condensed phase. We then tackle the characterization of the excited state manifold in molecular systems using a combination of high-level electronic structure methods to accurately calculate excited state energies\, normal mode analysis to quantify vibronic couplings\, and novel orbital analyses to uncover structure-spectrum correlations.\nIn this talk\, we focus on one target application: designing chromophores that exhibit ultrafast Singlet Fission (SF)\, a phenomenon that has the potential to significantly increase organic solar cell efficiency. We investigate SF in non-bonded and covalently bonded pentacene dimers: we uncover two distinct mechanistic pathways for ultrafast SF and we identify molecular geometries and bonding motifs that can be modified to enhance efficiency in each case. Finally\, we combine the insights obtained from our theoretical investigations to generate a priori design principles for next-generation SF chromophores\, and working with experimental collaborators\, we verify them. \nProf. Ananth is being hosted by Prof. Geva (Chemistry). If you would like to meet her during her visit please send an email to micde-events@umich.edu
URL:https://micde.umich.edu/event/micde-seminar-nandini-ananth-department-of-chemistry-and-chemical-biology-cornell/
LOCATION:CHEM 1300\, 930 N University Ave\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series
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DTSTART;TZID=America/Detroit:20181024T160000
DTEND;TZID=America/Detroit:20181024T170000
DTSTAMP:20260608T191421
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SUMMARY:MICDE/IOE Seminar: Juan Pablo Vielma\, Sloan School of Management\, MIT
DESCRIPTION:Bio: Juan Pablo Vielma is the Richard S. Leghorn (1939) Career Development Associate Professor at MIT Sloan School of Management and is affiliated to MIT’s Operations Research Center. Dr. Vielma has a B.S. in Mathematical Engineering from University of Chile and a Ph.D. in Industrial Engineering from the Georgia Institute of Technology. His current research interests include the theory and practice of mixed-integer mathematical optimization and applications in natural resource management\, marketing and statistics. In January of 2017 he was named by President Obama as one of the recipients of the Presidential Early Career Award for Scientists and Engineers (PECASE). Some of his other recognitions include the NSF CAREER Award\, the INFORMS Computing Society Prize and a first prize in the INFORMS Junior Faculty Interest Group Paper Competition. He served as vice-chair of Integer and Discrete Optimization for the INFORMS Optimization Society and as chair of the INFORMS Section on Energy\, Natural Resources\, and the Environment. He is currently an associate editor for Operations Research and Operations Research Letters\, a member of the NumFocus steering committee for JuMP\, and the Faculty Director for the MIT-Chile program of MIT’s International Science and Technology Initiatives (MISTI). \nModeling power of mixed integer convex optimization problems and their effective solution with Julia and JuMP\nMore than 50 years of development have made mixed integer linear programming (MILP) an extremely successful tool. MILP’s modeling flexibility allows it describe a wide range of business\, engineering and scientific problems\, and\, while MILP is NP-hard\, many of these problems are routinely solved in practice thanks to state-of-the-art solvers that nearly double their machine-independent speeds every year. Inspired by this success\, the last decade has seen a surge of activity on the solution and application of mixed integer convex programming (MICP)\, which extends MILP’s versatility by allowing the use of convex constraints in addition to linear inequalities. In this talk we cover various recent developments concerning theory\, algorithms and computation for MICP. Solvers for MICP can be significantly more effective than those for more general non-convex optimization\, so one of the questions we cover in this talk is what classes of non-convex constraints can be modeled through MICP. We also cover the solution of MICP problems through polyhedral approximation algorithms that exploit the power of extended formulations. Finally\, we cover various topics concerning the modeling and computational solution of MICP problems using the Julia programming language and the JuMP modeling language for optimization. In Particular\, we show how mixed integer optimal control problems where the variables are polynomials can be easily modeled and solved by seamlessly combining several Julia packages and JuMP extensions with the Julia-written MICP solver Pajarito. \nThis seminar is co-sponsored by the department of Industrial and Operations Engineering. Prof. Vielma is being hosted by Prof. Shen (IOE). If you would like to meet with him during his visit\, please send an email to micde-events@umich.edu
URL:https://micde.umich.edu/event/micde-seminar-juan-pablo-vielma-operations-research-mit/
LOCATION:1680 IOE\, 1205 BEAL AVE\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series
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