Ab initio GW quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach
Journal Article
·
· Physical Review B
A state-of-the-art GW calculation is carried out for small sodium clusters, Na{sub 2}, Na{sub 4}, Na{sub 6}, and Na{sub 8}. 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. Na{sub 2} and Na{sub 8} have a larger energy gap than Na{sub 4} and Na{sub 6}, consistent with the fact that they are magic number clusters.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40205476
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Journal Issue: 15 Vol. 63; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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