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Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures
2021
Journal of Chemical Theory and Computation
In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, accomplished via the new ExaTENSOR back end. The resulting ExaCorr module is primarily intended for calculations of molecules with one or more heavy elements, as relativistic effects on the electronic structure are
doi:10.1021/acs.jctc.1c00260
pmid:34370471
pmcid:PMC8444343
fatcat:mayywerphfb7rhczg5kfn3cs34