Timeline for Is the electronic band gap the only thing that is affected, when switching from standard KS-DFT to Hybrid functionals?
Current License: CC BY-SA 4.0
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| when toggle format | what | by | license | comment | |
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| Jun 7, 2020 at 3:49 | vote | accept | livars98 | ||
| Jun 6, 2020 at 3:20 | history | edited | Kevin J. May | CC BY-SA 4.0 |
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| Jun 6, 2020 at 3:01 | comment | added | Nike Dattani - No Free Time | Okay. Maybe a small addition like "I suspect that more would be affected in materials where the self-interaction energy is very important, or in orbitally-ordered materials", would help, since the question asked if anything other than the band gap can change when switching to hybrids. I really think the "rigid shift" part of the question was a bit unfair since it made this a case of "2 questions in 1", but now you've heroically answered both parts of the question, so hopefully people will recognize this and upvote accordingly. | |
| Jun 6, 2020 at 2:55 | comment | added | Kevin J. May | @NikeDattani I think it depends on the material. Those where self-interaction energy is very important might show more differences. It can also be important in orbitally-ordered materials. It definitely introduces some changes--by "bonding character" I just mean the relative mixing of states in the bands that you see in the PDOS. Since it decreases self-interaction, it also would help remedy the over-delocalization in GGA. I could easily be wrong in general about any of this stuff though. Just my casual observations. | |
| Jun 6, 2020 at 2:52 | comment | added | Nike Dattani - No Free Time | +10. Thanks for this! So basically: "rigid shift" is irrelevant, and surprisingly little changes apart from the band gap, when switching to hybrids? | |
| Jun 6, 2020 at 2:44 | history | answered | Kevin J. May | CC BY-SA 4.0 |