Projector augmented wave method

[Tanaka]

Hi all,

Did someone can explain me how this method is working?

I know that PAW unifies all-electron and pseudopotential approaches using some transformation operator that is suppose to smooth the true wave function into a auxilary wave function that can easily be represented by a plane wave expansion.

I don't understand why the transformation operator shoud be an identity plus a sum of atomic contributions and how you can get you original wave function back if you make you calculs on the auxilary and still be more computationally efficient?



Tanaka.

 

[Dirac62]

Hi all,

Did someone can explain me how this method is working?

I know that PAW unifies all-electron and pseudopotential approaches using some transformation operator that is suppose to smooth the true wave function into a auxilary wave function that can easily be represented by a plane wave expansion.

I don't understand why the transformation operator shoud be an identity plus a sum of atomic contributions and how you can get you original wave function back if you make you calculs on the auxilary and still be more computationally efficient?
Tanaka.

Hello, did you find the solution. If so, please help me. I will have a presentation on APW method. Would you please help me?
Tnx.

 

[DrClaude]

The OP posted only one time on PF, more than 5 years ago, and hasn't been here since.

Please do not resurrect dead threads.