Quantum chemistry for computer scientists

Event Sponsor: 
LANS Informal Seminar
Start Date: 
Nov 24 2009 - 3:00pm to 4:00pm
1404&1405, Conference Center, Bldg 240
Argonne National Laboratory
Jeff Hammond
Speaker(s) Title: 

Quantum chemistry is the field of computational science
which attempts to elucidate molecular processes by solving the
many-body electronic Schroedinger equation. The computational
challenges associated with this task are quite different from
mainstream supercomputing. Codes like NWChem make very little use of
MPI and are not frequently used on BlueGene platforms. I will explain
why this is presently true by describing the subset of quantum
chemistry algorithms resulting from coupled-cluster theory. Unique
scientific opportunities in quantum chemistry which follow from MPI-3
and BlueGene/Q conclude this talk.

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