期刊
JOURNAL OF CHEMICAL PHYSICS
卷 129, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.2970927
关键词
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资金
- National Institute for Materials Science
- Information Initiative Center at Hokkaido University
- HITACHI [SR11000/H1, SR1100/K1]
- Scientific Research [17310067]
- Japan Society for the Promotion of Science [17064016, 18036005, 19019005]
- Ministry of Education, Culture, Sports, Science and Technology
- Grants-in-Aid for Scientific Research [18036005, 19019005, 17064016] Funding Source: KAKEN
A good approximation to the one-electron self-energy operator in the calculation of quasiparticle energy spectra including the first ionization potential (IP) and electron affinity (EA) is to expand it as a simple product of a one-particle Green's function G and a dynamically screened Coulomb interaction W, namely, GW approximation. We developed a spin-polarized version of the all-electron GW approach and applied it to the first-principles calculation of quasiparticle energy spectra of alkali-metal clusters (Na(n) and K(n), n=1 -8). Our all-electron mixed basis approach, in which wave functions are expressed as a linear combination of numerical atomic orbitals and plane waves, enables us to compare the absolute values of the singly (or highest) occupied molecular orbital and the lowest unoccupied molecular orbital levels with available experimental IPs and EAs. The agreements with the corresponding experimental values are fairly good. Comparing with the non-spin-polarized results of Na(2n) and K(2n) (n=1 -4), we discuss the effect of spin polarization as well as the cluster size dependence of IPs or EAs. (c) 2008 American Institute of Physics.
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