搜索结果: 1-2 共查到“材料科学 density functional theory”相关记录2条 . 查询时间(0.093 秒)
A minimal model for excitons within time-dependent density-functional theory
minimal model excitons time-dependent density-functional theory
2012/2/24
The accurate description of the optical spectra of insulators and semiconductors remains an important challenge for time-dependent density-functional theory (TDDFT). Evidence has been given in the lit...
Electronic structures of one-dimensional poly-fused selenophene radical cations:density functional theory study
fused selenophene conjugated oligomer molecular design DFT PBC
2010/10/12
Hybrid density functional theory (DFT) calculations have been carried out for neutral and
radical cation species of a fused selenophene oligomer, denoted by Se(n), where n represents
the number of s...