Author/Authors :
Gagliardi، نويسنده , , Laura and Handy، نويسنده , , Nicholas C. and Ioannou، نويسنده , , Andrew G. and Skylaris، نويسنده , , Chris-Kriton and Spencer، نويسنده , , Steven and Willetts، نويسنده , , Andrew and Simper، نويسنده , , Adrian M.، نويسنده ,
Abstract :
An implementation of the Douglas–Kroll (DK) transformation is described within a new relativistic quantum chemistry code, MAGIC, which performs calculations on systems containing heavy atoms. This method reduces the computational cost in terms of memory requirements that are associated with completeness identities in the DK implementation by factorizing the one-electron matrices into smaller ones that depend only on two atoms at a time. Examples are presented.
