Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants.

ABSTRACT: We employ our recently introduced tensor-hypercontracted (THC) second-order Møller-Plesset perturbation theory (MP2) method [Bangerter, F. H., Glasbrenner, M., Ochsenfeld, C. J. Chem. Theory Comput. 2021, 17, 211-221] for the computation of hyperfine coupling constants (HFCCs). The implementation leverages the tensor structure of the THC factorized electron repulsion integrals for an efficient formation of the integral-based intermediates. The computational complexity of the most expensive and formally quintic scaling exchange-like contribution is reduced to effectively subquadratic, by making use of the intrinsic, exponentially decaying coupling between tensor indices through screening based on natural blocking. Overall, this yields an effective subquadratic scaling w

SUBMITTER: Bangerter FH 

PROVIDER: S-EPMC9476664 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature