Effect of spatial nonlocality on the density functional band gap

被引:63
作者
Gruning, Myrta
Marini, Andrea
Rubio, Angel
机构
[1] Donostia Int Phys Ctr, E-20018 San Sebastian, Spain
[2] European Theoret Spect Facil, E-20018 San Sebastian, Spain
[3] CNR, INFM, I-00133 Rome, Italy
[4] Univ Roma Tor Vergata, Dipartimento Fis, European Theoret Spect Facil, I-00133 Rome, Italy
[5] Univ Basque Country, Fac Quim,Dept Fis Mat, European Theoret Spect Facil, Ctr Mixto,CSIC UPV,Donostia Int Phys Ctr, E-20018 Donostia San Sebastian, Spain
关键词
D O I
10.1103/PhysRevB.74.161103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We show that for a large class of exchange-correlation functionals the local exchange-correlation potential obtained within an optimized effective potential severely underestimates the band gap. On the other hand, the corresponding nonlocal potential obtained from a generalized Kohn-Sham scheme provides a much better description of the band gap, in good agreement with experiments. These results strongly indicate that a local exchange-correlation potential, however good the exchange-correlation approximation, cannot capture the delicate interplay between correlation effects and spatial localization in the KS band structure, unless the (cumbersome) contribution from the derivative discontinuity of the exchange-correlation energy functional is considered.
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页数:4
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