The field of computational chemistry encompasses a wide range of empirical, semi-empirical, and ab initio methods that are used to compute the structure and properties of molecular systems. These methods therefore have a significant impact on not only chemistry, but materials, physics, engineering and the biological sciences as well. Ab initio methods are rigorously derived from quantum mechanics. In principle, ab initio methods are more accurate than methods with empirically fitted parameters. Unfortunately, this accuracy comes at significant computational expense.
In the work described here, by employing robust new algorithms and advances in implementation for the many-core architectures, we are able to perform fast, accurate, and massively parallel full ab initio simulations of the Raman spectra of biological systems with excellent strong and weak scaling, thereby providing a starting point for applying QM approaches to structural studies of such systems.
In recent years, we have witnessed a flurry of new proposals for DRAM interfaces and organizations.