Software Infrastructure for Next-Generation Quantum Chemistry

Creating essential tools to simplify software development for quantum chemistry and facilitate the next generation of methods in the field.

Quantum chemistry computations often involve dozens of (often large) matrices or multidimensional tensors and are therefore very difficult to implement as efficient computer codes. The underlying algorithms are complicated and difficult to adapt to emerging hardware. In this project, “Collaborative Research: Software Infrastructure for Next-Generation Quantum Chemistry,” this team will develop critical infrastructure that can transform how quantum chemistry methods are implemented as software and build on this infrastructure to implement the next generation of quantum chemistry methods.

This collaborative, $3.2M research project brings together expert software and method developers for quantum chemistry. Drs. Daniel Crawford (Virginia Tech), Justin Turney (U. Georgia), Lori Burns (Georgia Tech), and David Sherrill (Georgia Tech) will bring their expertise as lead developers of the popular open-source package Psi4. Drs. Edmond Chow (Georgia Tech), Daniel Nascimento (U. Memphis), and Joshua Kretchmer (Georgia Tech) will bring their expertise in computer science and quantum chemistry method development.

While the immediate benefit of the proposed work is to quantum chemists, the substantial improvements in development and computational efficiency will also benefit science and engineering communities well beyond the chemistry domain.

For more information on this research, contact Nascimento at drnscmnt@memphis.edu.