A self-consistent first-principles calculation scheme for correlated electron systems

Details A self-consistent first-principles calculation scheme for correlated electron systems A self-consistent first-principles calculation scheme for correlated electron systems

2007-07-18

arxiv.org/abs/0707.2705v1

Physics

Condensed Matter

Strongly Correlated Electrons

23 pages, 8 figures, to appear in J. Phys. Condens. Matter

Scientific paper

10.1088/0953-8984/19/44/445009

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an auxiliary interacting Fermion system. A short-range Hubbard-type interaction is introduced by a rigorous manner with a residual term for the exchange-correlation energy. The Hubbard term is determined uniquely by referencing the density fluctuation at a selected localized orbital. This strategy to obtain an extension of the Kohn-Sham scheme provides a self-consistent electronic structure calculation for the materials design. Introducing an approximation for the residual exchange-correlation energy functional, we have the LDA+U energy functional. Practical self-consistent calculations are exemplified by simulations of Hydrogen systems, i.e. a molecule and a periodic one-dimensional array, which is a proof of existence of the interaction strength U as a continuous function of the local fluctuation and structural parameters of the system.

Affiliated with

Also associated with

No associations

Rating

A self-consistent first-principles calculation scheme for correlated electron systems 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 A self-consistent first-principles calculation scheme for correlated electron systems, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A self-consistent first-principles calculation scheme for correlated electron systems will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-553648