Browsing by Author "Vogt, Leslie Ann"
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Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library
Olivares-Amaya, Roberto; Watson, Mark A.; Edgar, Richard G; Vogt, Leslie Ann; Shao, Yihan; Aspuru-Guzik, Alan (American Chemical Society, 2010)Two new tools for the acceleration of computational chemistry codes using graphical processing units (GPUs) are presented. First, we propose a general black-box approach for the efficient GPU acceleration of matrix−matrix ... -
Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units
Vogt, Leslie Ann; Olivares-Amaya, Roberto; Kermes, Sean; Shao, Yihan; Amador-Bedolla, Carlos; Aspuru-Guzik, Alan (American Chemical Society, 2008)The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity ... -
Examination of pigments on Thai manuscripts: the first identification of copper citrate
Eremin, Katherine; Stenger, Jens; Huang, Jo-Fan; Aspuru-Guzik, Alan; Betley, Theodore A; Vogt, Leslie; Kassal, Ivan; Speakman, Scott; Khandekar, Narayan (Wiley-Blackwell, 2008)Samples from Thai manuscripts dated to the 18th to 20th century were analyzed by Raman spectroscopy and Fourier-transform infrared spectroscopy (FTIR) to determine the pigments used. This suggested a change in palette from ...