A self-consistent first-principles calculation scheme for correlated electron systems
| Autor: | Kusakabe, Koichi, Suzuki, Naoshi, Yamanaka, Shusuke, Yamaguchi, Kizashi |
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| Rok vydání: | 2007 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1088/0953-8984/19/44/445009 |
| Popis: | 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. Comment: 23 pages, 8 figures, to appear in J. Phys. Condens. Matter |
| Databáze: | arXiv |
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