Collaborative Research: Frameworks: Software Infrastructure for Next-Generation Quantum Chemistry

Computational quantum chemistry provides accurate descriptions of molecules, and it has become a standard research tool in chemistry, biochemistry, chemical engineering, materials science, and other fields. However, the equations in quantum chemistry are very complicated. This means that they are very hard to convert into computer programs, and also that those computer programs can take a very long time to run. The long computation times mean that many theoretical chemists are actively engaged in developing new theoretical models that yield faster computations, while hopefully having a minimal impact on accuracy. However, these new methods also tend to involve complicated equations that are hard to implement in computer programs. Because the programs are very complicated, they are difficult to adapt to new computer hardware that could make them run faster. This collaborative project will develop a software framework to make it much easier to implement advanced quantum chemistry methods on emerging hardware. It involves a team of experts in quantum chemistry and computer science from Georgia Tech, the University of Georgia, Virginia Tech, and the University of Memphis. This team will develop a library to efficiently handle the matrices and tensors that appear in quantum chemistry equations, and to make it easy for programmers to implement quantum chemistry methods by writing code that looks more like the equations. It will also develop a library to compute the electron repulsion integrals that are central to quantum chemistry on graphics processing units. These tools will be thoroughly tested by using them to implement several advanced theoretical methods, including coupled-cluster, relativistic, and real-time electron dynamics methods. These implementations will test the libraries and will also provide advanced simulation techniques to researchers. This award by the NSF Office of Advanced Cyberinfrastructure is jointly supported by the Division of Chemistry. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.