Seminar Details:

LANS Informal Seminar
"Quantum chemistry for computer scientists"

DATE: November 24, 2009

TIME: 15:00:00 - 16:00:00
SPEAKER: Jeff Hammond, ALCF
LOCATION: 1404&1405, Conference Center, Bldg 240, Argonne National Laboratory

Description:
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.


 

Please send questions or suggestions to Krishna: snarayan at mcs.anl.gov.