Seminars & Events
Mathematics and Computer Science Division
"Rigorous Numerical Approaches in Electronic Structure Theory"
DATE: January 23, 2012
TIME: 1:30 AM - 2:30 AM
SPEAKER: Pete Janes, Postdoc Interviewee
LOCATION: Building 240, Seminar Room 4301, Argonne National Laboratory
HOST: Raj Kettimuthu
Description:
Electronic structure theory concerns the description of molecular properties according to the postulates of quantum mechanics. For practical purposes, this is realized entirely through numerical computation, the scope of which is constrained by computational costs that increases rapidly with the size of the system.
The signifi cant progress made in this field over the past decades have been facilitated in part by the willingness of chemists to forego some mathematical rigour in exchange for greater efficiency. While such compromises allow large systems to be computed feasibly, there are lingering concerns over the impact that these compromises have on the quality of the results that are produced. This research is motivated by two key issues that contribute to this loss of quality, namely i) the numerical errors accumulated due to the use of nite precision arithmetic and the application of numerical approximations, and ii) the reliance on iterative methods that are not guaranteed to converge to the correct solution.
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