Efficient implementation of the Gutzwiller variational method

Details Efficient implementation of the Gutzwiller variational method Efficient implementation of the Gutzwiller variational method

2011-07-31

arxiv.org/abs/1108.0180v2

Phys. Rev. B 85, 035133 (2012)

Physics

Condensed Matter

Strongly Correlated Electrons

19 pages, 7 figures

Scientific paper

We present a self-consistent numerical approach to solve the Gutzwiller variational problem for general multi-band models with arbitrary on-site interaction. The proposed method generalizes and improves the procedure derived by Deng et al., Phys. Rev. B. 79 075114 (2009), overcoming the restriction to density-density interaction without increasing the complexity of the computational algorithm. Our approach drastically reduces the problem of the high-dimensional Gutzwiller minimization by mapping it to a minimization only in the variational density matrix, in the spirit of the Levy and Lieb formulation of DFT. For fixed density the Gutzwiller renormalization matrix is determined as a fixpoint of a proper functional, whose evaluation only requires ground-state calculations of matrices defined in the Gutzwiller variational space. Furthermore, the proposed method is able to account for the symmetries of the variational function in a controlled way, reducing the number of variational parameters. After a detailed description of the method we present calculations for multi-band Hubbard models with full (rotationally invariant) Hund's rule on-site interaction. Our analysis shows that the numerical algorithm is very efficient, stable and easy to implement. For these reasons this method is particularly suitable for first principle studies -- e.g., in combination with DFT -- of many complex real materials, where the full intra-atomic interaction is important to obtain correct results.

Affiliated with

Also associated with

No associations

Rating

Efficient implementation of the Gutzwiller variational method does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Efficient implementation of the Gutzwiller variational method, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Efficient implementation of the Gutzwiller variational method will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-703285