Low-Scaling, Efficient and Memory Optimized Computation of Nuclear Magnetic Resonance Shieldings within the Random Phase Approximation Using Cholesky-Decomposed Densities and an Attenuated Coulomb Metric.

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

SUBMITTER: Drontschenko V 

PROVIDER: S-EPMC11421095 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature