Name
Abstract | ||
|---|---|---|
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. |
Year | DOI | Venue |
|---|---|---|
2007 | 10.1016/j.cpc.2007.02.072 | Computer Physics Communications |
Keywords | Field | DocType |
Pseudopotentials,Nanocrystals,Density functional theory,Silicon quantum dots | Subspace topology,Polynomial,Algorithm,Nanocrystal,Electronic properties,Density functional theory,Grid,Mathematics,Quantum dot,Replicate | Journal |
Volume | Issue | ISSN |
177 | 1 | 0010-4655 |
Citations | PageRank | References |
1 | 0.43 | 2 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| James R. Chelikowsky | 1 | 142 | 21.60 |
| Murilo L. Tiago | 2 | 51 | 9.72 |
| Yousef Saad | 3 | 1940 | 254.74 |
| Yunkai Zhou | 4 | 159 | 18.47 |