Time dependent density functional theory calculation of van der Waals coefficient C$_{6}$ of alkali-metal atoms Li, Na, K, alkali dimers Li$_{2}$, Na$_{2}$, K$_{2}$ and sodium clusters Na$_{n}$

Details Time dependent density functional theory calculation of van der Waals coefficient C$_{6}$ of alkali-metal atoms Li, Na, K, alkali dimers Li$_{2}$, Na$_{2}$, K$_{2}$ and sodium clusters Na$_{n}$ Time dependent density functional theory calculation of van der Waals coefficient C$_{6}$ of alkali-metal atoms Li, Na, K, alkali dimers Li$_{2}$, Na$_{2}$, K$_{2}$ and sodium clusters Na$_{n}$

2008-01-09

arxiv.org/abs/0801.1388v1

Physics

Atomic and Molecular Clusters

14 pages of text and 4 figures

Scientific paper

10.1103/PhysRevA.78.032704

In this paper we employ all-electron time dependent density functional theory (TDDFT) to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of alkali-metal atoms Li, Na, K, alkali-metal atom dimers Li$_{2}$, Na$_{2}$, K$_{2}$ and sodium clusters containing even number of atoms ranging from 2 to 20 atoms. The dispersion coefficients are obtained via Casimir-Polder expression which relates it to the frequency dependent linear polarizabilty at imaginary frequencies. The frequency dependent polarizabilities are calculated by employing TDDFT--based complete sum-over-states expressions for the atoms, and direct TDDFT linear response theory for the closed shell dimers and clusters.

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