Concepedia

Density functional theory study on electronic and photocatalytic properties of orthorhombic AgInS2

Jianjun Liu, Shifu Chen, Qinzhuang Liu, Yongfa Zhu, Yanfeng Lu

Computational Materials Science · 2014 · 93 citations · 32 references

DOI

Concepts

References

32

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

, , +11

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities

John P. Perdew, Mel Levy · Physical Review Letters · 1983 · 2.5K citations

, , +16

Screened hybrid density functionals applied to solids

Joachim Paier, Martijn Marsman, Kerstin Hummer et al. · The Journal of Chemical Physics · 2006 · 2.4K citations

, , +17