Seminars & Events

Mathematics and Computer Science Division
"Massively Parallel Calculations in Multireference Quantum Chemistry"

DATE: August 11, 2011 to August 11, 2011
TIME: 2:00 PM - 3:00 PM
SPEAKER: Hans Lischka, Texas Tech University and University of Vienna, Austria
LOCATION: Building 221 Conference/Seminar Room 4301, Argonne National Laboratory
HOST: Rusty Lusk

Description:
Multireference quantum chemical methods are crucial for the correct description of many chemical processes such as bond breaking, formation of biradicals, electronic excitation and nonadiabatic coupling of different electronic states. As prominent examples serve applications in the fields of photovoltaics, DNA photodynamics and graphene defects. The COLUMBUS program system is presented as an efficient and versatile tool for a wide range of applications within the multireference configuration interaction (MRCI) method. Accurate MRCI calculations require large amounts of computer time and usage of massively parallel program implementations are mandatory. In this talk the major strategies for parallelization of COLUMBUS are discussed and representative examples are presented.

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