Posts in category “dft”

Self-interaction correction in DFT

August 12, 2016.
A discussion of a recent paper testing self-interaction correction for atomisation energies

Different approaches to creating (meta-GGA) DFT functionals

May 31, 2016.
An overview of two recent meta-GGA functionals

The accuracy of semi-local functionals

October 5, 2015.
A brief update

Orbital-free DFT with PAWs

January 21, 2015.
An implementation of OFDFT using PAWs

Ionic materials and van der Waals

August 8, 2014.
How well DFT with vdW methods model ionic materials

How large should your simulation be ?

May 14, 2014.

Approaches to dispersion in DFT

April 25, 2014.

DFT Accuracy for weak interactions

March 21, 2014.

The strange behaviour of bismuth on Si(001)

July 30, 2013.
The structure of a Bi-induced feature on silicon and how it was found

What should you do if DFT gets the order wrong ?

April 8, 2013.