Seminars & Events

Argonne Leadership Computing Facility
"The Fragment Molecular Orbital Method as a Massively Parallel Method for Chemical Applications"

DATE: August 16, 2011 to August 16, 2011
TIME: 4:00 PM - 5:00 PM
SPEAKER: Dmitri Fedorov, Research Institute for Computational Sciences (RICS) National Institute of Advanced Industrial Scien
LOCATION: Building 240 - Room 1404, Argonne National Laboratory
HOST: Yury Alekseev

Description:
The fragment molecular orbital (FMO) method is a well established method for massively parallel quantum-mechanical calculations of large systems (http://staff.aist.go.jp/d.g.fedorov/). By dividing the system into fragments and performing their ab initio calculations, one achieves a much reduced scaling in terms of size and very efficient parallelisation [1]. FMO as implemented in GAMESS is targeted for petascale computing in Japan (the K computer) and USA (Mira). The applications of FMO are mainly focused on biochemical systems and molecular clusters (explicit solvation), and some work is also done on inorganic systems such as zeolites and nanowires. An overview of the method development and applications will be presented, and
the challenges in the parallelisation strategies will be outlined.

Save the event to your calendar [schedule.ics]