Atomic C-6 dispersion coefficients: a four-component relativistic Kohn-Sham study

作者：Sulzer David; Norman Patrick; Saue Trond^*

来源：Molecular Physics, 2012, 110(19-20): 2535-2541.

DOI：10.1080/00268976.2012.709283

• van der Waals interaction
• C6 dispersion coefficient
• relativistic effects
• density functional theory

We present C-6 homo- and heteroatomic dispersion coefficients for all closed-shell atoms of the periodic table based on dipole-dipole polarizabilities at imaginary frequencies calculated using our recent extension of the complex polarization propagator approach to the four-component relativistic Kohn-Sham approach. Lack of proper reference data bars definite conclusions as to which density functional shows the overall best performance, and we therefore call for state-of-the-art wave function-based correlated calculations of dispersion coefficients. Scalar relativistic effects are significant already for elements as light as zinc, whereas spin-orbit effects must be taken into account only for very heavy elements.

• 出版日期2012