BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Michigan Institute for Computational Discovery and Engineering - ECPv6.15.20//NONSGML v1.0//EN
CALSCALE:GREGORIAN
METHOD:PUBLISH
X-WR-CALNAME:Michigan Institute for Computational Discovery and Engineering
X-ORIGINAL-URL:https://micde.umich.edu
X-WR-CALDESC:Events for Michigan Institute for Computational Discovery and Engineering
REFRESH-INTERVAL;VALUE=DURATION:PT1H
X-Robots-Tag:noindex
X-PUBLISHED-TTL:PT1H
BEGIN:VTIMEZONE
TZID:America/Detroit
BEGIN:DAYLIGHT
TZOFFSETFROM:-0500
TZOFFSETTO:-0400
TZNAME:EDT
DTSTART:20170312T070000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:-0400
TZOFFSETTO:-0500
TZNAME:EST
DTSTART:20171105T060000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:-0500
TZOFFSETTO:-0400
TZNAME:EDT
DTSTART:20180311T070000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:-0400
TZOFFSETTO:-0500
TZNAME:EST
DTSTART:20181104T060000
END:STANDARD
BEGIN:DAYLIGHT
TZOFFSETFROM:-0500
TZOFFSETTO:-0400
TZNAME:EDT
DTSTART:20190310T070000
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:-0400
TZOFFSETTO:-0500
TZNAME:EST
DTSTART:20191103T060000
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTART;TZID=America/Detroit:20180208T140000
DTEND;TZID=America/Detroit:20180208T150000
DTSTAMP:20260613T173618
CREATED:20230905T171417Z
LAST-MODIFIED:20230905T171417Z
UID:10000097-1518098400-1518102000@micde.umich.edu
SUMMARY:MICDE Seminar: Dominika Zgid\, Chemistry\, University of Michigan
DESCRIPTION:Bio: Dominika Zgid is an assistant professor of Chemistry at the University of Michigan. She received her Ph.D. from the University of Waterloo\, Canada\, in 2008. Since starting at Michigan\, she has received a DOE Early Career Award in 2013 and an NSF Career Award in 2015. \nHer main interests are at the interface of theoretical chemistry and condensed matter physics with a major focus on designing new\, systematically improvable and controlled computational methods that can be used to study strongly correlated molecules and materials. She has worked on a variety of topics\, such as a molecular version of density matrix renormalization group\, solvers for dynamical mean field theory using explicit bath formulation\, conserving Green’s function methods for weakly correlated systems and the development of the self-energy embedding theory. \nTowards Accurate Quantum-Mechanical Calculations beyond Density Functional Theory on Large Systems\nWe present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We apply SEET to molecular examples where commonly our chosen subsystem is made out of a set of strongly correlated orbitals while the weakly correlated orbitals constitute an environment. Such a self-energy separation is very general and to make this procedure applicable to multiple systems a detailed and practical procedure for the evaluation of the system and environment self-energy is necessary. We list all the intricacies for one of the possible procedures while focusing our discussion on many practical implementation aspects such as the choice of best orbital basis\, impurity solver\, and many steps necessary to reach chemical accuracy. \nFinally\, on a set of carefully chosen molecular examples\, we demonstrate that SEET\, which is a controlled\, systematically improvable Green’s function method can be as accurate as established wavefunction quantum chemistry methods.
URL:https://micde.umich.edu/event/micde-seminar-dominika-zgid-chemistry-university-of-michigan/
LOCATION:CHEM 1706\, 930 N University\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series
ATTACH;FMTTYPE=image/png:https://micde.umich.edu/wp-content/uploads/2017/09/Dominika-Zgid.png
GEO:42.2780546;-83.7366011
X-APPLE-STRUCTURED-LOCATION;VALUE=URI;X-ADDRESS=CHEM 1706 930 N University Ann Arbor MI 48109 United States;X-APPLE-RADIUS=500;X-TITLE=930 N University:geo:-83.7366011,42.2780546
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=America/Detroit:20180220T140000
DTEND;TZID=America/Detroit:20180220T150000
DTSTAMP:20260613T173618
CREATED:20230905T171418Z
LAST-MODIFIED:20230905T171418Z
UID:10000099-1519135200-1519138800@micde.umich.edu
SUMMARY:MICDE Seminar: Heather Mayes\, Chemical Engineering\, University of Michigan
DESCRIPTION:Bio: Heather Mayes is an Assistant Professor in the Department of Chemical Engineering. Her research group uses multi-scale modeling to discover protein-sugar interactions and to harness them for renewable energy and improved health. The study of carbohydrate-protein interactions is an important step to create renewable fuels and chemicals from non-food biomass\, and the results can be applied to several human diseases\, including cancer and autoimmune disorders. Prof. Mayes uses computational tools in her research\, including quantum mechanics\, molecular dynamics\, and rare-event sampling methods. She collaborates with experimental groups to understand past and guide future wet-lab studies to advance renewable chemicals and fuels\, as well as disease understanding. \nSimulating Protein-Carbohydrate Interactions to Bridge the Gap Between Human Chemical Intuition and Molecular Biophysics\nIn complex reacting systems\, it can be exceedingly difficult\, or even impossible\, to tease out elementary reaction mechanisms from wet-lab data alone\, due to data convolution resulting from the multiple reacting steps and competing reactions that simultaneously occur. The systems that the Mayes group studies (multiple types of protein-carbohydrate interactions) certainly fall into this category\, with understanding further hindered by the conformational\, stereochemical\, and regiochemical degrees of freedom key to chemical reactions in these systems. Yet\, understanding these elementary mechanisms would not only help answer fundamental questions in biology\, but also improve our ability to harness these systems for applications from renewable energy to pharmaceutical interventions. I will discuss several systems that we are studying\, and focus on our investigations of how enzymes break down plant biomass. I will share how our computational research rationalizes non-intuitive wet-lab observations by revealing mechanisms that do not conform to human intuition. In doing so\, we gather lessons from how nature has evolved efficient enzymes that we can then apply to rational enzyme design.
URL:https://micde.umich.edu/event/micde-seminar-heather-mayes-chemical-engineering-university-of-michigan/
LOCATION:NCRC10 ACR2\, 2800 Plymouth Rd\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series
ATTACH;FMTTYPE=image/png:https://micde.umich.edu/wp-content/uploads/2017/09/Heather-Mayes.png
GEO:42.3016367;-83.7054664
X-APPLE-STRUCTURED-LOCATION;VALUE=URI;X-ADDRESS=NCRC10 ACR2 2800 Plymouth Rd Ann Arbor MI 48109 United States;X-APPLE-RADIUS=500;X-TITLE=2800 Plymouth Rd:geo:-83.7054664,42.3016367
END:VEVENT
END:VCALENDAR