The Parallel Implementation of Configuration-Selecting Multireference Configuration Interaction Method

摘要

We report on a scalable implementation of the configuration-selecting multireference configuration interaction method for massively parallel architectures with distributed memory. Based on a residue driven evaluation of the matrix elements, this approach allows the routine treatment of Hilbert spaces of well over 10~9 determinants, as well as the selective treatment of triple and quadruple excitations with respect to the reference space. We demonstrate the scalability of the method for up to 128 nodes on the IBM-SP2 and for up to 256 nodes on the Cray-T3E. We elaborate on the specific adaptation of the transition residue-based matrix element evaluation scheme that ensures the scalability and load balancing of the method.