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Important Matters
Important Matters
2:49 AM
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Q: Do the U values affect structure optimization with the DFT+U simulation to optimize crystal structure?

JackI am trying to do structure optimization of TiO2, since titanium is a transition metal, I need to use DFT+U to simulate the right band structure, but the electronic band structure would also affect the force on atoms, so does this mean that I need to use DFT+U model during the structure optimizat...

density-functional-theory electronic-structure geometry-optimization structure dft-u
 

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