Name
Title | ||
|---|---|---|
Efficient first-principles calculations of the electronic structure of periodic systems |
Abstract | ||
|---|---|---|
We have recently presented a real-space method for electronic-structure calculations of periodic systems that is based on the Hohenberg–Kohn–Sham density-functional theory. The method allows the computation of electronic properties of periodic systems in the spirit of traditional plane-wave approaches. In addition, it can be implemented efficiently on parallel computers. Here we will show that the method's inherent parallelism, in conjunction with a newly designed approach for solving the Kohn–Sham equations, enables the accurate study of the ionic and electronic properties of periodic systems containing thousands of atoms from first principles. |
Year | DOI | Venue |
|---|---|---|
2007 | 10.1016/j.cpc.2007.04.003 | Computer Physics Communications |
Keywords | Field | DocType |
71.15.-m,71.15.Dx,71.15.Mb | Statistical physics,Ionic bonding,Electronic structure,Mathematical analysis,Atom,Theoretical computer science,WIEN2k,Electronic properties,Density functional theory,Periodic graph (geometry),Mathematics,Computation | Journal |
Volume | Issue | ISSN |
177 | 4 | 0010-4655 |
Citations | PageRank | References |
0 | 0.34 | 2 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| M.M.G. Alemany | 1 | 0 | 0.34 |
| Manish Jain | 2 | 14 | 3.35 |
| Murilo L. Tiago | 3 | 51 | 9.72 |
| Yunkai Zhou | 4 | 159 | 18.47 |
| Yousef Saad | 5 | 1940 | 254.74 |
| James R. Chelikowsky | 6 | 142 | 21.60 |