Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
出版年份 2011 全文链接
标题
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 84, Issue 7, Pages -
出版商
American Physical Society (APS)
发表日期
2011-08-12
DOI
10.1103/physrevb.84.075144
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- (2010) Tamar Stein et al. JOURNAL OF CHEMICAL PHYSICS
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- (2010) P. Umari et al. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
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- (2008) Bryan M. Wong et al. JOURNAL OF CHEMICAL PHYSICS
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- (2008) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
- (2008) Mario R. Silva-Junior et al. JOURNAL OF CHEMICAL PHYSICS
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