The many-body simulation of quantum systems is an active field of research that involves several different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to leverage the latest advances in modern high-performance computing. Selected configuration interaction (sCI) methods have seen extensive usage and development in recent years. However, the development of sCI methods targeting massively parallel resources has been explored only in a few research works. Here, we present a parallel, distributed memory implementation of the adaptive sampling configuration interaction approach (ASCI) for sCI. In particular, we will address the key concerns pertaining to the parallelization of the determinant search and selection, Hamiltonian formation, and the variational eigenvalue calculation for the ASCI method. Load balancing in the search step is achieved through the application of memory-efficient determinant constraints originally developed for the ASCI-PT2 method. The presented benchmarks demonstrate near optimal speedup for ASCI calculations of Cr2 (24e, 30o) with 106, 107, and 3 × 108 variational determinants on up to 16 384 CPUs. To the best of the authors’ knowledge, this is the largest variational ASCI calculation to date.

Topics
Quantum chemistry, Molecular Hamiltonian, Configuration interaction, High performance computing, Supercomputer, Numerical linear algebra, Quantum mechanical systems and processes
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