Parallel Two-Electron Reduced Density Matrix Based Electronic Structure Software for Highly Correlated Molecules and Materials
Abstract
Variational two-electron reduced-density-matrix (2-RDM) methods provide a reference independent description of the electronic structure ofmany-electron systems; these methods also naturally capture multireference correlation effects. However, existing implementations of thevariational 2-RDM (v-2RDM) method exhibit a time-to-solution that is often prohibitively large for the general description of largemolecules or materials. It is the goal of this STTR to develop an efficient, parallel, and commercializable 2-RDM-based electronic structure software suite. In Phase I of this STTR, we have: (i) developed a prototype commercializable software product to perform electronicstructure computations using the variational 2-RDM method, (ii) developed two semidefinite programming solvers and identified which ismore likely to be of use for solving the variational 2-RDM problem for general systems, (iii) interfaced this solver with the libraries of theQ-Chem electronic structure package, (iv) implemented algorithms that use either loop-based or libtensor-based tensor manipulation andidentified the libtensor algorithm as the more promising for massively parallel variational 2-RDM computations, (v) developed a pilotdistributed-memory parallel version of the solver through an interface between libtensor and the Cyclops Tensor Framework (CTF), (vi)enabled the automatic detection and use of graphics processing units (GPUs) for certain portions of the algorithm, and (vii) extended someof our algorithms for the description of open-shell systems and to include partial three-particle N-representability conditions.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 07, 2015
- Accession Number
- AD1001381
Entities
People
- Eugene Deprince