Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems
The accurate prediction of electronic and optical properties of molecules and solids is a persistent challenge for methods based on density functional theory. We propose a generalization of dielectric-dependent hybrid functionals to finite systems where the definition of the mixing fraction of exact...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2016-10-01
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| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.6.041002 |