Quasiparticle energies in clusters determined via total-energy differences: Application to C-60 and Na-4

被引:14
作者
Cappellini, G
Casula, F
Yang, JL
Bechstedt, F
机构
[1] UNIV CAGLIARI,FAC MED & CHIRURG,IST FIS,I-09125 CAGLIARI,ITALY
[2] UNIV SCI & TECHNOL CHINA,CTR FUNDAMENTAL PHYS,HEFEI 230026,PEOPLES R CHINA
[3] UNIV JENA,FAK PHYS ASTRON,D-6900 JENA,GERMANY
来源
PHYSICAL REVIEW B | 1997年 / 56卷 / 07期
关键词
D O I
10.1103/PhysRevB.56.3628
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Quasiparticle energies of fullerene C-60 and sodium tetramer Na-4 molecules have been successfully determined through cluster total-energy differences, performed within a density-functional theory of neutral and charged systems. Self-energy corrections to the density-functional theory-local-density approximation highest occupied molecular orbital-lowest unoccupied molecular orbital gap of the order of 3 eV in both clusters result in good agreement with the experiments for the fullerene molecule, while for the sodium tetramer the comparison with previous theoretical results and the experiment is something less satisfactory. The computational effort required by the present method results in orders of magnitude smaller than those associated with different Hamiltonians, thus allowing one to easily calculate quasiparticle spectra of large systems.
引用
收藏
页码:3628 / 3631
页数:4
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