Name
Title | ||
|---|---|---|
A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set. |
Abstract | ||
|---|---|---|
We present a Projector Augmented-Wave (PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order-N simulations within a PAW method. |
Year | DOI | Venue |
|---|---|---|
2016 | 10.1016/j.cpc.2016.06.012 | Computer Physics Communications |
Keywords | Field | DocType |
Wavelets,PAW,Density Functional Theory,Electronic structure | Boundary value problem,Algorithm,Projector,Density functional theory,ABINIT,Basis set,Mathematics,Wavelet,Electron | Journal |
Volume | ISSN | Citations |
208 | 0010-4655 | 0 |
PageRank | References | Authors |
0.34 | 5 | 4 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| T. Rangel | 1 | 55 | 8.89 |
| D. Caliste | 2 | 70 | 11.55 |
| Luigi Genovese | 3 | 22 | 2.88 |
| Marc Torrent | 4 | 42 | 6.61 |