Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory.

@article{Haule2015ExactDC,
  title={Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory.},
  author={Kristjan Haule},
  journal={Physical review letters},
  year={2015},
  volume={115 19},
  pages={196403}
}
We propose a continuum representation of the dynamical mean field theory, in which we were able to derive an exact overlap between the dynamical mean field theory and band structure methods, such as the density functional theory; double counting. The implementation of this exact double counting shows improved agreement between the theory and experiment in several correlated solids, such as the transition metal oxides and lanthanides. Previously introduced nominal double counting is in much… CONTINUE READING

From This Paper

Figures, tables, and topics from this paper.

References

Publications referenced by this paper.
Showing 1-5 of 5 references

Phys

K. Maiti, D. D. Sarma
Rev. B 61, 2525 (2000). TABLE IV. The LDAþ DMFT results for LaVO3 at T 1⁄4 200 K and U 1⁄4 10 eV. Both t2g and eg orbitals are treated by the DMFT. LaVO3 (t2gþ eg) nt2gþeg nt2g neg V dc =U V 0 dc =U V eg dc Exact 2.444 2.048 0.397 1.596 1.599 1.665 Nominal 2.344 2.032 0.312 1.458 1.458 1.458 FLL 2.706 2.167 0.540 2.114 2.114 2.114 PRL 115, 196403 • 2015

Relat

M. Karolak, G. Ulm, +4 authors J. Electron Spectrosc
Phenom. 181, 11 • 2010
View 2 Excerpts

Europhys

J. H. Shim, K. Haule, G. Kotliar
Lett. 85, 17007 • 2009
View 2 Excerpts

Condens

V. I. Anisimov, F. Aryasetiawan, A. I. Lichtenstein, J. Phys
Matter 9, 767 • 1997

Rev

A. Georges, G. Kotliar, W. Krauth, M. J. Rozenberg
Mod. Phys. 68, 13 • 1996
View 2 Excerpts

Similar Papers

Loading similar papers…