LDAUTYPE: Difference between revisions

Revision as of 19:31, 1 March 2011

LDAUTYPE = 1 | 2 | 4
Default: LDAUTYPE = 2

Description: LDAUTYPE specifies which type of L(S)DA+U approach will be used.

LDAUTYPE=1: The rotationally invariant LSDA+U introduced by Liechtenstein et al.^[1]

LDAUTYPE=2: The simplified (rotationally invariant) approach to the LSDA+U, introduced by Dudarev et al.^[2]

LDAUTYPE=4: same as LDAUTYPE=1, but LDA+U instead of LSDA+U (i.e. no LSDA exchange splitting).

@@ Line 18: / Line 18: @@
 == References ==
 <references>
-<ref name="liechtenstein:prb:95">[[http://link.aps.org/doi/10.1103/PhysRevB.52.R5467 A. I. Liechtenstein, V. I. Anisimov and J. Zaane, Phys. Rev. B 52, R5467 (1995).]]</ref>
+<ref name="liechtenstein:prb:95">[http://link.aps.org/doi/10.1103/PhysRevB.52.R5467 A. I. Liechtenstein, V. I. Anisimov and J. Zaane, Phys. Rev. B 52, R5467 (1995).]</ref>
-<ref name="dudarev:prb:98">[[http://link.aps.org/doi/10.1103/PhysRevB.57.1505 S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys and A. P. Sutton, Phys. Rev. B 57, 1505 (1998).]]</ref>
+<ref name="dudarev:prb:98">[http://link.aps.org/doi/10.1103/PhysRevB.57.1505 S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys and A. P. Sutton, Phys. Rev. B 57, 1505 (1998).]</ref>
 </references>
 ----