Kristkova, Anezka; Komorovsky, Stanislav; Repisky, Michal; Malkin, Vladimir G.; Malkina, Olga L. (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-03-16)
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 ...