The LDA+DMFT Approach to Materials with Strong Electronic Correlations

Details The LDA+DMFT Approach to Materials with Strong Electronic Correlations The LDA+DMFT Approach to Materials with Strong Electronic Correlations

2001-12-05

arxiv.org/abs/cond-mat/0112079v1

"Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms", J. Grotendorst, D. Marks, and A. Muramatsu (ed.

Physics

Condensed Matter

Strongly Correlated Electrons

35 pages, 15 figures including 4 flow diagrams, To be published in the Proceedings of the Winter School on "Quantum Simulation

Scientific paper

LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the local density approximation (LDA) with a modern many-body approach, the dynamical mean-field theory (DMFT). In the last few years LDA+DMFT has proved to be a powerful tool for the realistic modeling of strongly correlated electronic systems. In this paper the basic ideas and the set-up of the LDA+DMFT(X) approach, where X is the method used to solve the DMFT equations, are discussed. Results obtained with X=QMC (quantum Monte Carlo) and X=NCA (non-crossing approximation) are presented and compared. By means of the model system La$_{1-x}$Sr$_{x}$TiO$_{3}$ we show that the method X matters qualitatively and quantitatively. Furthermore, we discuss recent results on the Mott-Hubbard metal-insulator transition in the transition metal oxide V$_2$O$_3$ and the $\alpha$-$\gamma$ transition in the 4f-electron system Ce.

Affiliated with

Also associated with

No associations

Rating

The LDA+DMFT Approach to Materials with Strong Electronic Correlations 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 The LDA+DMFT Approach to Materials with Strong Electronic Correlations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The LDA+DMFT Approach to Materials with Strong Electronic Correlations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-371955