Quantum chemistry methods and software give scientists a computational tool to predict and study the properties of molecular systems. These tools are used widely, ranging from fundamental chemistry and biochemistry to pharmaceutical and materials design. Improvements in these methods and software give scientists an even more powerful tool for discovery. This project will develop new methods and software for quantum chemistry aimed at fully exploiting the parallel capabilities of today's computer hardware. Parallel capabilities within individual processor cores will be specifically exploited, as well as the ability to use multiple compute nodes concurrently for a single calculation. Success in this project will promote the progress of science, specifically for efficiently studying very large molecular systems with quantum chemistry tools, by decreasing the computer time needed for studies with the same accuracy and increasing the accuracy of studies that use the same computational time.
This project will first target the computation of electron repulsion integrals (ERIs) used in essentially all quantum chemistry software. The calculation of ERIs using the Obara-Saika (OS) method will be reorganized to exploit the single instruction multiple data (SIMD) capabilities of modern computer processors. The calculation of the Boys function used in the OS method will also be addressed. An optimized, open source software library for ERI calculation will be released, which will include functionality for one-electron integrals and integral derivatives. This project will also further develop the GTFock quantum chemistry framework to make it easier to use by adding several interfaces. GTFock, which has efficient distributed parallel capabilities, will be extended to include symmetry-adapted perturbation theory. GTFock will be used to study large protein-ligand systems. In addition, this project will involve undergraduate students and will be used to motivate research in the classroom.
