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

Two-electron reduced-density-matrix (2-RDM) methods represent all of the electrons in any molecule or material with only two electrons by replacing the wave function by the 2-RDM as the basic variable for quantum many-electron theory. The 2-RDM methods, developed by David Mazziotti at The University of Chicago with support from the Army Research Office, have polynomial scaling with system size, allowing for the computation of strongly correlated molecules and materials that were previously inaccessible. They are capable of providing chemists, physicists, and materials scientists with the ability to predict and design novel molecules and materials with properties optimized for serving as power sources and energy storage and transfer media. We aim to transition previous 2-RDM method development into a user-friendly, parallel software platform RDMChem that can be utilized by a wide variety of scientists both within and outside of DoD for solving current problems in energy transport, storage, and release. The software RDMChem will be constructed upon three proven 2-RDM-based methods, developed by Professor Mazziotti and his research group, through a partnership between RDMChem LLC and The University of Chicago. It will include fast algorithms for large-scale semidefinite programming (SDP) with significant additional applications to medical and military imaging.