2008/01/25 by Ivan S. Ufimtsev, Todd J. Martı́nez · 13 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Electron and X-Ray Spectroscopy Techniques
paper · doi:10.1021/ct700268q
openalex publication_date 2008/01/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/09
Modern videogames place increasing demands on the computational and graphical hardware, leading to novel architectures that have great potential in the context of high performance computing and molecular simulation. We demonstrate that Graphical Processing Units (GPUs) can be used very efficiently to calculate two-electron repulsion integrals over Gaussian basis functions [Formula: see text] the first step in most quantum chemistry calculations. A benchmark test performed for the evaluation of approximately 10(6) (ss|ss) integrals over contracted s-orbitals showed that a naïve algorithm implemented on the GPU achieves up to 130-fold speedup over a traditional CPU implementation on an AMD Opteron. Subsequent calculations of the Coulomb operator for a 256-atom DNA strand show that the GPU advantage is maintained for basis sets including higher angular momentum functions.