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PRODID:-//Cornell U. Department of Computer Science//Brown Bag Seminar//EN
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SUMMARY:Brown bag: Anil Damle
DESCRIPTION:Title: Sparse Representations and Fast Algorithms in
	 Computational Quantum Chemistry\nSpeaker: Anil Damle\nAbstract: In this
	 talk we explore the question of how to build localized basis functions
	 for a subspace arising in Kohn-Sham Density Functional Theory (KSDFT).
	 This includes a brief introduction to KSDFT and discussion of the
	 computational benefits of working with localized orbitals. Our
	 methodology provides a simple\, robust\, and efficient means for
	 constructing localized basis functions based on a column-pivoted QR
	 factorization (QRCP). Importantly\, our methods avoid the use of an
	 optimization procedure and hence have no dependence on an initial guess
	 for the localized basis. Finally\, we discuss recently developed
	 algorithms that significantly accelerate the method by avoiding explicit
	 computation of a large QRCP.
LOCATION:Gates 122
UID:2017-08-29
STATUS:CONFIRMED
DTSTART:20170829T160000Z
DTEND:20170829T170000Z
ORGANIZER;CN=Jonathan Shi:http://www.cs.cornell.edu/~jshi/brownbag/
DTSTAMP:20260409T102238Z
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