Algorithms for defects in nanostructures
| Autor: | Murilo L. Tiago, Tzu-Liang Chan, James R. Chelikowsky |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
Polynomial
Computer science Iterative method Electronic structure Condensed Matter Physics Grid Electronic Optical and Magnetic Materials Condensed Matter::Materials Science Quantum dot Physics::Atomic and Molecular Clusters Key (cryptography) Density functional theory Electrical and Electronic Engineering Algorithm Subspace topology |
| Zdroj: | Physica B: Condensed Matter. :531-536 |
| ISSN: | 0921-4526 |
| DOI: | 10.1016/j.physb.2007.09.015 |
| Popis: | We illustrate recent progress in developing algorithms for solving the Kohn–Sham problem. Key ingredients of our algorithm include pseudopotentials implemented on a real space grid and the use of damped-Chebyshev polynomial filtered subspace iteration. This procedure allows one to predict electronic properties for many materials across the nano-regime, i.e., from atoms to nanocrystals of sufficient size to replicate bulk properties. We will illustrate this method for large silicon quantum dots doped with phosphorus defect. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect