Parallel Two-Electron Reduced Density Matrix Based Electronic Structure Software for Highly Correlated Molecules and Materials

By eliminating the wave function as the central variable in quantum chemistry, variational two-electron reduced-density-matrix (2-RDM) methods offer the potential to revolutionize the computational description of strongly correlated molecules and materials. However, present implementations of the variational 2-RDM methods have yet to emerge from a state of initial development to one where nonexperts can routinely apply the methods to complex molecular systems. Through a collaboration between Florida State University and Q-Chem, Inc., we will develop a new parallel 2-RDM-based electronic structure software that will offer unprecedented capabilities to the general public. Our implementation will achieve high efficiency through multiple levels of parallelism and new tensor factorizations. We will market this software as a separate product from the Q-Chem electronic structure package, complementing Q-Chem, Inc.'s existing electronic structure software portfolio.