| Autor: |
A R, Elmaslmane, M B, Watkins, K P, McKenna |
| Rok vydání: |
2018 |
| Zdroj: |
Journal of chemical theory and computation. 14(7) |
| ISSN: |
1549-9626 |
| Popis: |
We present a computationally efficient and predictive methodology for modeling the formation and properties of electron and hole polarons in solids. Through a nonempirical and self-consistent optimization of the fraction of Hartree-Fock exchange (α) in a hybrid functional, we ensure the generalized Koopmans' condition is satisfied and self-interaction error is minimized. The approach is applied to model polaron formation in known stable and metastable phases of TiO |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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