期刊
PHYSICAL REVIEW B
卷 79, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.245106
关键词
dielectric function; dielectric polarisation; eigenvalues and eigenfunctions; elemental semiconductors; iterative methods; nanowires; organic compounds; perturbation theory; RPA calculations; silicon; silicon compounds
资金
- National Science Foundation [NSF-OCI-0749219, NSF-CHE-0802907]
The eigenvalues and eigenvectors of the dielectric matrix epsilon provide a compact representation of the screening properties of interacting electronic systems. We have previously shown that the dielectric eigenvalue spectrum may be efficiently computed by iterative linear-response calculations and that for nonmetallic systems epsilon may be obtained through an eigenvalue-eigenvector decomposition where only a small number of eigenvalues are included. Here we investigate the spectral properties of the dielectric matrices of a variety of systems (solids, nanostructures, and molecules) as well as the convergence properties of the eigenvalue decomposition of epsilon as a function of the number of eigenmodes. Our results provide guidance on how to perform practical calculations of dielectric matrices using iterative techniques.
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