Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units | Zendy

Leslie Vogt-Maranto | Zendy; Roberto OlivaresAmaya | Zendy; Sean Kermes | Zendy; Yihan Shao | Zendy; Carlos AmadorBedolla | Zendy; Alán AspuruGuzik | Zendy

Open Access

Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units

Author(s) -

Leslie Vogt-Maranto,

Roberto OlivaresAmaya,

Sean Kermes,

Yihan Shao,

Carlos AmadorBedolla,

Alán AspuruGuzik

Publication year - 2008

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp0776762

Subject(s) - quantum chemistry , identity (music) , resolution (logic) , order (exchange) , computational chemistry , computer science , statistical physics , chemistry , physics , quantum mechanics , molecule , artificial intelligence , supramolecular chemistry , acoustics , finance , economics

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 second-order Møller-Plesset perturbation theory (RI-MP2) execution time is observed in single point energy calculations of linear alkanes. The code modification is accomplished using the compute unified basic linear algebra subprograms (CUBLAS) library for an NVIDIA Quadro FX 5600 graphics card. Furthermore, speedups of other matrix algebra based electronic structure calculations are anticipated as a result of using a similar approach.

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