- #1

aihaike

- 55

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Dear all,

I trying to get a better understanding of the DFT method, but the more I read the more I'm confused.

Well, for crystal states it seems that the use of the plane wave with pseudo potentials is the "best" choice.

But yet we have to choice between soft pseudo potentials or projector augmented plane waves for example.

And what about regular augmented plane waves?

Then, I may miss something here but I don't get the meaning of "LDA pseudopotential". Why a pseudopotential depends on the definition of a exchange-correlation functional?

Why do we need to generate pseudopotentials ?

Again, I'm just a beginner of DFT methods.

I knows it depends on what material we study, on we want to compute, but I need to be clear about what those things really mean and there are so many paper work about that. As a beginner it's very easy to get lost.

Eric.

I trying to get a better understanding of the DFT method, but the more I read the more I'm confused.

Well, for crystal states it seems that the use of the plane wave with pseudo potentials is the "best" choice.

But yet we have to choice between soft pseudo potentials or projector augmented plane waves for example.

And what about regular augmented plane waves?

Then, I may miss something here but I don't get the meaning of "LDA pseudopotential". Why a pseudopotential depends on the definition of a exchange-correlation functional?

Why do we need to generate pseudopotentials ?

Again, I'm just a beginner of DFT methods.

I knows it depends on what material we study, on we want to compute, but I need to be clear about what those things really mean and there are so many paper work about that. As a beginner it's very easy to get lost.

Eric.

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