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$_{n}$

Arup Banerjee; Jochen Autschbach

doi:10.1103/PhysRevA.78.032704

paper

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 $_{n}$

arXiv:0801.1388 · doi:10.1103/PhysRevA.78.032704

Abstract

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.

14 pages of text and 4 figures

References in corpus (1)

Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters

Time dependent density functional theory calculation of van der Waals coefficient C6​ of alkali-metal atoms Li, Na, K, alkali dimers Li2​, Na2​, K2​ and sodium clusters Nan​

Abstract

References in corpus (1)

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 $_{n}$