Abstract
We have employed time-dependent density-functional theory (TDDFT) to calculate the long-range dipole-dipole dispersion coefficient (van der Waals coefficient) C6 of alkali-metal atoms Li, Na, K; alkali-metal atom dimers Li2, Na2, K2; sodium clusters containing even number of atoms ranging from 2 to 20 atoms; and fullerene C60. The dispersion coefficient is obtained via Casimir-Polder expression which relates it to the frequency dependent linear polarizability 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.
| Original language | English |
|---|---|
| Article number | 032704 |
| Journal | Physical Review A - Atomic, Molecular, and Optical Physics |
| Volume | 78 |
| Issue number | 3 |
| DOIs | |
| State | Published - Sep 11 2008 |
Fingerprint
Dive into the research topics of 'Time-dependent density-functional-theory calculation of the van der Waals coefficient C6 of alkali-metal atoms Li, Na, K; Alkali-metal dimers Li2, Na2, K2; Sodium clusters Nan; And fullerene C60'. Together they form a unique fingerprint.Cite this
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver