Defining and testing custom made DFT functionals?

Defining and testing custom made DFT functionals?


1 Answers

askIITians Faculty 747 Points
7 years ago
Depending on what you're after, you might want to look for programs usinglibxc, so you can completely define your own functionals.

From the libxc section of the Octopus wiki, these include:

Abinit– plane-wave code
APE– an atomic code
Atomistix ToolKit– numerical orbitals code
AtomPAW– projector augmented wave functions generator
BigDFT– wavelet code
CP2K- A program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems.
DP– Dielectric Properties, a linear response TDDFT code
Elk– FP-LAPW code
ERKALE– a DFT/HF molecular electronic structure code based on Gaussian orbitals
exciting– FP-LAPW code
GPAW– grid-based projector-augmented wave method
JDFTx– plane-wave code designed for Joint Density Functional Theory
MOLGW- a small, but accurate MBPT code for molecules
octopus– real-space (TD)DFT code
Yambo– solid state and molecular physics many-body calculations code

On a more personal note, and this is just my opinion, if you're just arbitrarily mixing functionals, you should really make sure you have a scientific justification for doing this, otherwise you're just generating numbers without basis.

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