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Low-Scaling, Efficient and Memory Optimized Computation of Nuclear Magnetic Resonance Shieldings within the Random
Viktoria Drontschenko1, Christian Ochsenfeld1,2
1Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), D-81377 Munich, Germany.
Abstract:
An efficient method for the computation of nuclear magnetic resonance (NMR) shielding tensors within the random phase approximation (RPA) is presented based on our recently introduced resolution-of-the-identity (RI) atomic orbital RPA NMR method [Drontschenko, V. J. Chem. Theory Comput. 2023, 19, 7542-7554] utilizing Cholesky decomposed density type matrices and employing an attenuated Coulomb RI metric. The introduced sparsity is efficiently exploited using sparse matrix algebra. This allows for an efficient and low-scaling computation of RPA NMR shielding tensors. Furthermore, we introduce a batching method for the computation of memory demanding intermediates that accounts for their sparsity. This extends the applicability of our method to even larger systems that would have been out of reach before, such as, e.g., a DNA strand with 260 atoms and 3408 atomic orbital basis functions.
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