Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics

Ross C. Walker, San Diego Supercomputer Center and Department of Chemistry and Biochemistry, University of California San DiegoDr. Walker is an Assistant Research Professor at the San Diego Supercomputer Center, an Adjunct Assistant Professor in the Department of Chemistry and Biochemistry at the University of California San Diego, and an NVIDIA CUDA fellow. He leads a team of scientists that develop advanced techniques for molecular dynamics (MD) simulations aimed at improving drug and biocatalyst design. Aspects of his work that are of particular relevance for the proposed book include the development of quantum mechanics (QM) and quantum mechanics/molecular mechanics (QM/MM) methods for MD simulations, and the development of a widely used GPU accelerated MD code with funding from the National Science Foundation program SI2 (Software Infrastructure for Sustained Innovation). These methods, including the GPU accelerated MD code, are integrated into the AMBER MD software package that is used worldwide. Over the course of the last years Dr. Walker has given presentations and lectured on multiple occasions about GPU acceleration of MD codes and scientific applications. Dr. Walker's research is documented in over 30 peer-reviewed journal articles and multiple collected works. In 2010 Dr. Walker co-authored with Dr. Goetz a book chapter that reviews the use of GPU accelerators in quantum chemistry. Andreas W. Goetz, San Diego Supercomputer Center, University of California San DiegoDr. Goetz is an Assistant Project Scientist at the San Diego Supercomputer Center with strong expertise in method and scientific software development for quantum chemistry and molecular dynamics simulations on high performance computing platforms. He is a contributing author of the ADF (Amsterdam Density Functional) software for DFT calculations and the AMBER MD software package.Over the last years, Dr. Goetz has given various contributed and invited presentations of his work at renowned universities and international conferences. Dr. Goetz has also organized and taught workshops demonstrating the use of the software he develops. His research is documented in 21 peer-reviewed journal articles and 1 book contribution.