Wednesday, November 2, 2016 at 3:00 PM in SAS 2102
Anil Damle, UC Berkeley
Sparse representations and fast algorithms for Kohn-Sham orbitals
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.
Tuesday, December 6, 2016 at 3:00 PM in SAS 4201
Steven Hamilton, ORNL
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