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SUMMARY:MICDE Seminar: Anna Krylov\, Chemistry\, University of Southern California
DESCRIPTION:Bio: Anna Krylov is a Gabilan Distinguished Professor in Science and Engineering\, Chemistry at the University of Southern California. She received her M.Sc. in Chemistry from Moscow State University and later her Ph.D. from The Hebrew University of Jerusalem. Upon completing her Ph.D. in 1996 (summa cum laude)\, she joined the group of Prof. Martin Head-Gordon at the University of California\, Berkeley as a postdoctoral research associate\, where she first became involved with electronic structure method development. In 1998\, she joined Department of Chemistry at USC. Currently\, Prof. Krylov leads a research group focused on theoretical modeling of open shell and electronically excited species. She is the head of the Center for Computational Studies of Electronic Structure and Spectroscopy of Open-Shell and Electronically Excited Species\, iOpenShell\, supported by the National Science Foundation (2005–2011) and the University of Southern California. She is developing robust black-box methods aiming to describe complicated multi-configurational wave functions in a single-reference formalism\, such as coupled-cluster and equation-of-motion (or linear response) approaches. She has developed the spin-flip approach\, which extends coupled-cluster and density functional methods to diradicals\, triradicals\, and bond-breaking. Using computational chemistry tools\, and in collaboration with numerous experimental groups\, Krylov is also investigating the role that radicals and electronically excited species play in such diverse areas as combustion\, gas- and condensed-phase chemistry\, solar energy applications\, bioimaging\, and ionization-induced processes in biology. She has co-authored more than 120 publications and has delivered more than 130 invited lectures. (Source https://en.wikipedia.org/wiki/Anna_Krylov) \nFission of entangled spins: Electronic structure perspective\nSinglet fission (SF)\, a process in which one singlet excited state is converted into two triplet states\, is of interest in the context of organic photovoltaic technology. Owing to its technological significance\, the mechanism of SF has been vigorously investigated. Yet\, the design principles for materials capable of efficient SF remain elusive. The main challenge faced by theory is a complex and intricate electronic structure of the process\, which involves non-adiabatic transitions between strongly correlated states. This lecture will discuss electronic structure of the relevant states\, the nature of non-adiabatic couplings\, and the connection between electronic factors and rates\, emphasizing the methodological aspects of the problem. The utility of theory will be illustrated by examples. Recent experimental and theoretical studies of SF in covalently linked tetracene dimers shed light on the effect of the linkers on the electronic factors and SF rates\, illuminating the role of through-space and through-bond interactions between the chromophores. The results highlight the importance of integrative approaches that evaluate the overall rate\, rather than focus on specific electronic factors\, such as energies or couplings.
URL:https://micde.umich.edu/event/micde-seminar-anna-krylov-chemistry-university-of-southern-california/
LOCATION:CHEM 1640\, 930 N University\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series,Seminar
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SUMMARY:MICDE Seminar: Steven White\, Physics & Astronomy\, University of California Irvine
DESCRIPTION:Bio: Steven White did his bachelor’s degree at the University of California in San Diego and received his Ph.D. from Cornell University. Early in his career he was awarded a National Science Foundation fellowship\, and an IBM postdoctoral fellowship. He’s been named an American Physical Society fellow\, and a fellow of the American Association for the Advancement of Science\, and of the American Academy of Arts and Science\, among others. Professor White is most known for inventing the Density Matrix Renormalization Group (DMRG)\, a numerical variation technique for high accuracy calculations of the low energy physics of quantum many-body systems. In 2003 he won the American Physical Society Aneesur Rahman prize\, a recognition of outstanding achievement in computational physics research “…for his development\, application\, and dissemination of the DMRG method”. He has published over one hundred and seventy papers on this and related subjects. \nTensor Network methods for Electronic Structure\nOur conventional picture of wave functions living in an exponentially large Hilbert space is both impractical for solving many particle systems and conceptually lacking: in recent years we have come to understand that physical states of matter live in an infinitesimal corner of Hilbert space\, characterized primarily by low entanglement. Tensor networks are the natural language to express low entanglement wave functions\, giving an exponentially compressed description of ground states. The density matrix renormalization group (DMRG) and other tensor network algorithms have had tremendous success in simulating quantum lattice models.The key challenge in translating these methods to electronic structure is the need to represent continuum space in an efficient way. After an introduction to tensor networks\, I’ll present a new DMRG-based approach suitable for the electronic structure of long molecules. Our sliced-basis DMRG method produces near-exact ground states within its basis\, and has a computation time which is linear in the length of the molecule. We are implementing SBDMRG for chains of hydrogen atoms\, where we have been able to simulate up to 1000 atoms in a minimal basis. \nProf. White is being hosted by Prof. Emanuel Gull (Chemistry)
URL:https://micde.umich.edu/event/micde-seminar-steven-white-physics-astronomy-university-of-california-irvine/
LOCATION:340 West Hall\, 1085 South University Ave.\, Ann Arbor\, MI\, 48109\, United States
CATEGORIES:Featured Events,MICDE Seminar Series,Seminar
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