Dominika Zgid

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Our work is interdisciplinary in nature and we connect three fields, chemistry, physics and materials science. Our goal is to develop theoretical tools that give access to directly experimentally relevant quantities. We develop and apply codes that describe two types of electronic motion (i) weakly correlated electrons originating from the delocalized “wave-like” s- and p-orbitals responsible for many electron correlation effects in molecules and solids that do not contain transition metal atoms (ii) strongly correlated electrons residing in the d- and f-orbitals that remain localized and behave “particle-like” responsible for many very interesting effects in the molecules containing d- and f-electrons (transition metal nano-particles used in catalysis, nano-devices with Kondo resonances and molecules of biological significance – active centers of metalloproteins). The mutual coupling of these two types of electronic motion is challenging to describe and currently only a few theories can properly account for both types of electronic correlation effects simultaneously.

Available research projects in the group involve (1) working on a new theory that is able to treat weakly and strongly correlated electrons in molecules with multiple transition metal centers with applications to molecular magnets and active centers of enzymes (2) developing a theory for weakly correlated electrons that is able to produce reliable values of band gaps in semiconductors and heterostructures used in solar cells industry (3) applying the QM/QM embedding theories developed in our group to catalysis on transition metal-oxide surfaces and (4) applying the embedding formalism to molecular conductance problems in order to include correlation effects.

Lei Chen

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Lei Chen’s group focus on applying data science tools to advanced manufacturing. Chen’s research expertise and interests are to integrate the physics-based computational and experimental methods and data-driven approaches, to exploit the fundamental phenomena emerged in advanced manufacturing and to establish the design protocol for optimizing the materials and process parameters of as-fabricated parts for quality control. Current research can be summarized by:
1 One of significant challenges in additive manufacturing (AM) is the presence of heterogeneous sources of uncertainty involved in the complex layer-wise processes under non-equilibrium conditions that lead to variability in the microstructure and properties of as-built components. Consequently, it is extremely challenging to repeat the manufacturing of a high-quality product in mass production, and current practice usually reverts to trial-and-error techniques that are very time-consuming and costly. This research aims to develop an uncertainty quantification framework by bringing together physical modeling, machine-learning (ML), and experiments.
2 Computational microstructure optimization of piezocomposites involves iterative searches to achieve the desired combination of properties demanded by a selected application. Traditional analytical-based optimization methods suffer from the searching efficiency and result optimality due to high dimensionality of microstructure space, complicated electrical and mechanical coupling and non-uniqueness of solutions. Moreover, AM process inherently poses several manufacturing constraints e.g., the minimum feature size and the porosity in the piezoelectric ceramics as well as at the ceramics-polymer interface. It is challenging to include such manufacturing constraints since they are not explicitly available. This research aims to develop a novel data-driven framework for microstructure optimization of AM piezoelectric composites by leveraging extensive physics-based simulation data as well as limited amount of measurement data from AM process.
3 Lithium (Li) and other alkali metals (e.g., sodium and potassium) are very attractive electrode candidates for the next-generation rechargeable batteries that promise several times higher energy density at lower cost. However, Li-dendrite formation severely limits the commercialization of Li-metal batteries, either because dendrite pieces lose electrical contact with the rest of the Li-electrode or because growing dendrites can penetrate the separator and lead to short circuits. This research aims to develop a computational model to accelerate the design of dendrite-free Li-metal batteries.

9.9.2020 MIDAS Faculty Research Pitch Video.

Blueprint for the research: data-driven modelling of additive manufacturing. Stereolithography-based and laser melting-based additive manufacturing processes are used to fabricate the powder-based piezoelectric ceramics and metals respectively, with controllable complex microstructures and/or architectures to tune material properties. Physics-based numerical simulations are performed in an “in-house” multiscale computational framework, which includes macroscopic finite-element based manufacturing process modelling, mesoscopic phase-field modelling of microstructure evolution and design, and first principles/CALPHAD calculation of thermodynamics and kinetics. Data-driven approaches include machine learning and uncertainty quantification with surrogate models, such as polynomial chaos expansion, Gaussian process, radial basis functions, etc.

Yulin Pan

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My research is mainly concerned with theoretical and computational hydrodynamics, with applications in nonlinear ocean wave prediction and dynamics, wave-body interactions, and wave turbulence theory. I have incorporated the data science tools in my research, especially in the following two projects:

1. Quantification of statistics of extreme ship motions in irregular wave fields: In this project, we propose a new computational framework that directly resolves the statistics (and causal factors) of extreme ship responses in a nonlinear wave field. The development leverages a range of physics and learning based approaches, including nonlinear wave simulations (potential flow), ship response simulations (e.g., CFD), dimension-reduction techniques, sequential sampling, Gaussian process regression (Kriging) and multi-fidelity methods. The key features of the new approach include (i) description of the stochastic wave field by a low-dimensional probabilistic parameter space, and (ii) use of minimum number of CFD simulations to provide most information for converged statistics of extreme motions.

2. Real-time wave prediction with data assimilation from radar measurements: In this project, we develop the real-time data assimilation algorithm adapted to the CPU-GPU hardware architecture, to reduce the uncertainties associated with radar measurement errors and environmental factors such as wind and current in the realistic ocean environment. Upon integration with advanced in-situ or remote wave sensing technology, the developed computational framework can provide heretofore unavailable real-time forecast capability for ocean waves.

Jeffrey Regier

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Jeffrey Regier received a PhD in statistics from UC Berkeley (2016) and joined the University of Michigan as an assistant professor. His research interests include graphical models, Bayesian inference, high-performance computing, deep learning, astronomy, and genomics.

Xun Huan

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Prof. Huan’s research broadly revolves around uncertainty quantification, data-driven modeling, and numerical optimization. He focuses on methods to bridge together models and data: e.g., optimal experimental design, Bayesian statistical inference, uncertainty propagation in high-dimensional settings, and algorithms that are robust to model misspecification. He seeks to develop efficient numerical methods that integrate computationally-intensive models with big data, and combine uncertainty quantification with machine learning to enable robust and reliable prediction, design, and decision-making.

Optimal experimental design seeks to identify experiments that produce the most valuable data. For example, when designing a combustion experiment to learn chemical kinetic parameters, design condition A maximizes the expected information gain. When Bayesian inference is performed on data from this experiment, we indeed obtain “tighter” posteriors (with less uncertainty) compared to those obtained from suboptimal design conditions B and C.

Eric Michielssen

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Eric Michielssen, PhD, is Professor of Electrical Engineering and Computer Science, Director of the Michigan Institute for Computational Discovery and Engineering, and Associate Vice President for Advanced Research Computing. His research interests include all aspects of theoretical, applied, and computational electromagnetics, with emphasis on the development of fast (primarily) integral-equation-based techniques for analyzing electromagnetic phenomena. His group studies fast multipole methods for analyzing static and high frequency electronic and optical devices, fast direct solvers for scattering analysis, and butterfly algorithms for compressing matrices that arise in the integral equation solution of large-scale electromagnetic problems. Furthermore, the group works on plane-wave-time-domain algorithms that extend fast multipole concepts to the time domain, and develop time-domain versions of pre-corrected FFT/adaptive integral methods.  Collectively, these algorithms allow the integral equation analysis of time-harmonic and transient electromagnetic phenomena in large-scale linear and nonlinear surface scatterers, antennas, and circuits.  Recently, the group developed powerful Calderon multiplicative preconditioners for accelerating time domain integral equation solvers applied to the analysis of multiscale phenomena, and used the above analysis techniques to develop new closed-loop and multi-objective optimization tools for synthesizing electromagnetic devices, as well as to assist in uncertainty quantification studies relating to electromagnetic compatibility and bioelectromagnetic problems.

Emanuel Gull

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Professor Gull works in the general area of computational condensed matter physics with a focus on the study of correlated electronic systems in and out of equilibrium. He is an expert on Monte Carlo methods for quantum systems and one of the developers of the diagrammatic ‘continuous-time’ quantum Monte Carlo methods. His recent work includes the study of the Hubbard model using large cluster dynamical mean field methods, the development of vertex function methods for optical (Raman and optical conductivity) probes, and the development of bold line diagrammatic algorithms for quantum impurities out of equilibrium. Professor Gull is involved in the development of open source computer programs for strongly correlated systems.

Quantum impurities are small confined quantum systems coupled to wide leads. An externally applied time-dependent magnetic field induces a change in the population of spins on the impurity, leading to time-dependent switching behavior. The system's equations of motion are determined by a many-body quantum field theory and solved using a diagrammatic Monte Carlo approach. The computations were performed at Columbia University and the University of Michigan.

Quantum impurities are small confined quantum systems coupled to wide leads. An externally applied time-dependent magnetic field induces a change in the population of spins on the impurity, leading to time-dependent switching behavior. The system’s equations of motion are determined by a many-body quantum field theory and solved using a diagrammatic Monte Carlo approach. The computations were performed at Columbia University and the University of Michigan.

Timothy McKay

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I am a data scientist, with extensive and various experience drawing inference from large data sets. In education research, I work to understand and improve postsecondary student outcomes using the rich, extensive, and complex digital data produced in the course of educating students in the 21st century. In 2011, we launched the E2Coach computer tailored support system, and in 2014, we began the REBUILD project, a college-wide effort to increase the use of evidence-based methods in introductory STEM courses. In 2015, we launched the Digital Innovation Greenhouse, an education technology accelerator within the UM Office of Digital Education and Innovation. In astrophysics, my main research tools have been the Sloan Digital Sky Survey, the Dark Energy Survey, and the simulations which support them both. We use these tools to probe the growth and nature of cosmic structure as well as the expansion history of the Universe, especially through studies of galaxy clusters. I have also studied astrophysical transients as part of the Robotic Optical Transient Search Experiment.

This image, drawn from a network analysis of 127,653,500 connections among 57,752 students, shows the relative degrees of connection for students in the 19 schools and colleges which constitute the University of Michigan. It provides a 30,000 foot overview of the connection and isolation of various groups of students at Michigan. (Drawn from the senior thesis work of UM Computer Science major Kar Epker)

This image, drawn from a network analysis of 127,653,500 connections among 57,752 students, shows the relative degrees of connection for students in the 19 schools and colleges which constitute the University of Michigan. It provides a 30,000 foot overview of the connection and isolation of various groups of students at Michigan. (Drawn from the senior thesis work of UM Computer Science major Kar Epker)

Issam El Naqa

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Our lab’s research interests are in the areas of oncology bioinformatics, multimodality image analysis, and treatment outcome modeling. We operate at the interface of physics, biology, and engineering with the primary motivation to design and develop novel approaches to unravel cancer patients’ response to chemoradiotherapy treatment by integrating physical, biological, and imaging information into advanced mathematical models using combined top-bottom and bottom-top approaches that apply techniques of machine learning and complex systems analysis to first principles and evaluating their performance in clinical and preclinical data. These models could be then used to personalize cancer patients’ chemoradiotherapy treatment based on predicted benefit/risk and help understand the underlying biological response to disease. These research interests are divided into the following themes:

  • Bioinformatics: design and develop large-scale datamining methods and software tools to identify robust biomarkers (-omics) of chemoradiotherapy treatment outcomes from clinical and preclinical data.
  • Multimodality image-guided targeting and adaptive radiotherapy: design and develop hardware tools and software algorithms for multimodality image analysis and understanding, feature extraction for outcome prediction (radiomics), real-time treatment optimization and targeting.
  • Radiobiology: design and develop predictive models of tumor and normal tissue response to radiotherapy. Investigate the application of these methods to develop therapeutic interventions for protection of normal tissue toxicities.

William Currie

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Bill Currie studies how physical, chemical, and ecological processes work together in the functioning of ecosystems such as forests and wetlands.  He studies how human impacts and management alter key ecosystem responses including nutrient retention, carbon storage, plant species interactions, and plant productivity.   Dr. Currie uses computer models of ecosystems, including models in which he leads the development team, to explore ecosystem function across the spectrum from wildland to heavily human-impacted systems.  He often works in collaborative groups where a model is used to provide synthesis.  

He is committed to the idea that researchers must work together across traditional fields to address the complex environmental and sustainability issues of the 21st century.  He collaborates with field ecologists, geographers, remote sensing scientists, hydrologists, and land management professionals.