The exchange and correlation functional is an essential ingredient for DFT calculations. Approximations are available for the exchange and correlation functionals. The correlations are parameterization with different schemes.
In the present VASP code (6.2.x) the exchange and correlation are not explicitly given in the INCAR file. Instead, the XC are provided by the POTCAR you are supplying.
The different XC functionals are
Here is a presentation slide on this topic: DFT in depth - the exchange and correlation functional
Here is the VASP wiki page on this topic: GGA functional and its use in VASP framework
Choosing the specific exchange and correlation functional:
– via the POTCAR file
– by setting GGA = |CA|91|PE|RP in the INCAR file
(two blanks) . . .LDA exchange only
CA . . .LDA exchange and correlatio
In the present VASP code (6.2.x) the exchange and correlation are not explicitly given in the INCAR file. Instead, the XC are provided by the POTCAR you are supplying.
The different XC functionals are
- exchange and correlation in DFT
- local density and local spin density approximation
- generalised gradient approximation
- semilocal functionals beyond GGA
- nonlocal and hybrid functionals applic
Here is a presentation slide on this topic: DFT in depth - the exchange and correlation functional
Here is the VASP wiki page on this topic: GGA functional and its use in VASP framework
Choosing the specific exchange and correlation functional:
– via the POTCAR file
– by setting GGA = |CA|91|PE|RP in the INCAR file
(two blanks) . . .LDA exchange only
CA . . .LDA exchange and correlatio
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