Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

The Journal of Chemical Physics
Anežka KřístkováOlga L Malkina

Abstract

In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with...Continue Reading

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Citations

May 14, 2016·The Journal of Physical Chemistry. a·Artur WodyńskiMagdalena Pecul
Nov 2, 2016·The Journal of Organic Chemistry·Trygve HelgakerPaweł Świder
Apr 10, 2019·Magnetic Resonance in Chemistry : MRC·Leonid B Krivdin
May 18, 2020·The Journal of Chemical Physics·Michal RepiskyVladimir G Malkin
May 29, 2020·The Journal of Physical Chemistry. a·Stanislav KomorovskyMichał Jaszuński

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