Self-interaction correction

The self-interaction correction (often short SIC : self-interaction correction ) is a method in the framework of density functional theory . It partially corrects the self- interaction error that occurs in the context of the local density approximation (LDA) .

The method proposed by John Perdew and Alex Zunger can in particular be applied to the solid. For many materials, the self-interaction correction has provided results that are in much better agreement with the experiment than those achieved within the LDA .

literature

JP Perdew, Alex Zunger: Self-interaction correction to density-functional approximations for many-electron systems . In: Physical Review B . tape 23 , 1981, pp. 5048 , doi : 10.1103 / PhysRevB.23.5048 .

References and comments

↑ Gus Scuseria, Mel Levy and Kieron Burke: Special Issue in Honor of John P. Perdew for His 65th Birthday . In: J. Chem. Theory Comput., 2009, 5 (4) . March 16, 2009, p. 675-678 , doi : 10.1021 / ct900098q .
↑ B. Baumeier, P. Krüger, J. Pollmann: Self-interaction-corrected pseudopotentials for silicon carbide . In: Physical Review B . tape 73 , 2006, pp. 195205 , doi : 10.1103 / PhysRevB.73.195205 .

[1] Gus Scuseria, Mel Levy and Kieron Burke: Special Issue in Honor of John P. Perdew for His 65th Birthday . In: J. Chem. Theory Comput., 2009, 5 (4) . March 16, 2009, p. 675-678 , doi : 10.1021 / ct900098q .

[2] B. Baumeier, P. Krüger, J. Pollmann: Self-interaction-corrected pseudopotentials for silicon carbide . In: Physical Review B . tape 73 , 2006, pp. 195205 , doi : 10.1103 / PhysRevB.73.195205 .