Ab initio GW quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach
A state-of-the-art GW calculation is carried out for small sodium clusters, Na2, Na4, Na6, and Na8. The quasiparticle energies are evaluated by employing an ab initio GW code based on an all-electron mixed-basis approach, which uses both plane waves and atomic orbitals as basis functions. The calculated ionization potential and the electron affinity are in excellent agreement with available experimental data. The exchange and correlation parts to the electron self-energy within the GW approximation are presented from the viewpoint of their size dependence. In addition, the effect of the off-diagonal elements of the self-energy corrections to the local-density-approximation exchange-correlation potential is discussed. Na2 and Na8 have a larger energy gap than Na4 and na6, consistent with the fact that they are magic number clusters.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Director, Office of Science. Office of Basic Energy Studies. Materials Science and Engineering Division; National Science Foundation (US)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 805108
- Report Number(s):
- LBNL-46924; R&D Project: 506701; B& R KC0202030; TRN: US0301645
- Journal Information:
- Physical Review B, Vol. 63, Issue 15; Other Information: Journal Publication Date: April 15, 2001; PBD: 29 Aug 2000
- Country of Publication:
- United States
- Language:
- English
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