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| Hauptseite > Publikationsdatenbank > Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method > print |
| Hauptseite > Publikationsdatenbank > Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method > print |
| 001 | 52067 | ||
| 005 | 20230426083101.0 | ||
| 017 | _ | _ | |a This version is available at the following Publisher URL: http://prb.aps.org |
| 024 | 7 | _ | |a 10.1103/PhysRevB.74.045104 |2 DOI |
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| 024 | 7 | _ | |a 2128/1443 |2 Handle |
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| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |a Friedrich, C. |b 0 |u FZJ |0 P:(DE-Juel1)VDB418 |
| 245 | _ | _ | |a Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method |
| 260 | _ | _ | |a College Park, Md. |b APS |c 2006 |
| 300 | _ | _ | |a 045104 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
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| 440 | _ | 0 | |a Physical Review B |x 1098-0121 |0 4919 |v 74 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved by including local orbitals that are defined as second and higher energy derivatives of solutions to the radial scalar-relativistic Dirac equation and thus constitute a natural extension of the LAPW basis set. Within this approach linearization errors can be eliminated, and the basis set becomes complete. While the exchange contribution to the self-energy is little affected by the increased basis-set flexibility, the correlation contribution benefits from the better description of the unoccupied states, as do the quasiparticle energies. The resulting band gaps remain relatively unaffected, however; for Si we find an increase of 0.03 eV. |
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| 700 | 1 | _ | |a Schindlmayr, A. |b 1 |u FZJ |0 P:(DE-Juel1)VDB20916 |
| 700 | 1 | _ | |a Blügel, S. |b 2 |u FZJ |0 P:(DE-Juel1)130548 |
| 700 | 1 | _ | |a Kotani, T. |b 3 |0 P:(DE-HGF)0 |
| 773 | 1 | 8 | |a 10.1103/physrevb.74.045104 |b American Physical Society (APS) |d 2006-07-07 |n 4 |p 045104 |3 journal-article |2 Crossref |t Physical Review B |v 74 |y 2006 |x 1098-0121 |
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| 856 | 7 | _ | |u http://dx.doi.org/10.1103/PhysRevB.74.045104 |u http://hdl.handle.net/2128/1443 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/52067/files/81800.pdf |y OpenAccess |
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