Parallel relativistic multiconfiguration methods : new powerful tools for heavy-element electronic structure studies

We present a parallel implementation of a large-scale relativistic double-group configuration interaction (CI) program. It is applicable with a large variety of twoand four-component Hamiltonians. The parallel algorithm is based on a distributed data model in combination with a static load balancing scheme. The excellent scalability of our parallelization scheme is demonstrated in largescale four-component multi-reference CI (MRCI) benchmark tests on various modern computer architectures, and we also discuss hardware-dependent aspects with respect to possible speedup limitations. As an illustration of the potential of our new parallel code, we have calculated spectroscopic properties for the BiH molecule at various excitation levels using extensive basis sets. We focus in particular on an accurate description of the splitting of the ground state and the first excited state which is caused by spin-orbit coupling. Our largest parallel MRCI calculation thereby comprised an expansion length of 2.7× 109 Slater determinants. PACS numbers: 31.15.ae, 31.15.aj, 31.15.am, 31.15.vn, 33.15.Dj, 31.15.ag

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