Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
| dc.creator | Kotani, Takao | |
| dc.creator | van Schilfgaarde, Mark | |
| dc.creator | Faleev, Sergey V. | |
| dc.date | 2006-10-31 | |
| dc.date | 2007-07-02 | |
| dc.date.accessioned | 2026-07-07T08:34:00Z | |
| dc.date.available | 2026-07-07T08:34:00Z | |
| dc.description | We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials, including many where the local-density approximation fails. QS$GW$ contains physical effects found in other theories such as LDA$+U$, SIC and $GW$ in a satisfactory manner without many of their drawbacks (partitioning of itinerant and localized electrons, adjustable parameters, ambiguities in double-counting, etc.). We present some theoretical discussion concerning the formulation of QS$GW$, including a prescriptino for calculating the total energy. We also address several key methodological points needed for implementation. We then show convergence checks and some representative results in a variety of materials. | |
| dc.description | v2:the same as previous version --but better tex file; v3:add appendix and modify introduction,mainly; v4 mainly, theoretical section (IB IC) are renewed | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0611002 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0611002 | |
| dc.identifier | Phys. Rev. B 76, 165106 (2007) (24 pages) | |
| dc.identifier | doi:10.1103/PhysRevB.76.165106 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/139285 | |
| dc.subject | Materials Science | |
| dc.title | Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation | |
| dc.type | text |