Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT.

The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange.

Crystal structures of -acetyl-dicarbon-yl(η-cyclo-penta-dien-yl)(1,3,5-tri-aza-7-phosphaadamantane)molybdenum(II) and -acetyl-di-carbon-yl(η-cyclo-penta-dien-yl)(3,7-diacetyl-1,3,7-tri-aza-5-phosphabi-cyclo-[3.3.1]nona-ne)molyb-den-um(II).

The title compounds, [Mo(CH)(COCH)(CHNP)(CO)], (1), and [Mo(CH)(COCH)(CHNOP)(CH)))(CO)], (2), have been prepared by phosphine-induced migratory insertion from [Mo(CH)(CO)(CH)]. The mol-ecular structures of these complexes are quite similar, exhibiting a four-legged piano-stool geometry with -disposed carbonyl ligands. The extended structures of complexes (1) and (2) differ substanti-ally.