Dear Group,
The Theory Seminar Series kicks off with Roberto presenting a talk entitled,
"Accelerating Quantum Chemistry Calculations Using Graphics Processing
Units." The seminar takes place next Tuesday, 18 November from 4:15-5:15pm
in the Division Room (M102). The theory groups of Heller, Karplus, Kaxiras
and Shakhnovich have been notified.
The next theory seminar is Monday, 24 November from 4-5pm in the Division
Room with Visiting Scholar Professor Mike Herman of Tulane University
presenting on behalf of the Heller Group. Title and abstract will be sent
next week.
Best regards,
Anna
*Theory Seminar Series*
Roberto Olivares-Amaya
Aspuru-Guzik Group
Tuesday 18 November
4:15 pm - 5:15 pm
Division Room - M102
Title:
Accelerating Quantum Chemistry Calculations Using Graphics Processing Units
Abstract:
We present an algorithm to accelerate quantum chemistry calculations taking
advantage
of the graphics processing units (GPUs) as co-processor. The method is
resolution-of-the-
identity second-order Moller-Plesset Theory (RI-MP2). Furthermore, we show
how this
method is limited only to the CPU memory and not to the GPU. Finally, since
GPU
calculations are currently stable only with single precision calculations,
we develop a
general, multi-precision scheme to obtain chemical accuracy in our
calculations.
--
Anna B. Shin
Aspuru-Guzik Group Administrator
Department of Chemistry and Chemical Biology
Harvard University
12 Oxford Street
Cambridge, MA 02138
617.496.9964 phone
617.496.9411 fax
anna(a)chemistry.harvard.edu
Aspuru-Guzik Group URL:
http://aspuru.chem.harvard.edu/