标题
Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems
作者
关键词
-
出版物
Physical Review X
Volume 6, Issue 4, Pages -
出版商
American Physical Society (APS)
发表日期
2016-10-05
DOI
10.1103/physrevx.6.041002
参考文献
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- (2015) Matteo Gerosa et al. PHYSICAL REVIEW B
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