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arXiv 0706.4253cond-mat.mes-hallcond-mat.str-el
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耦合到外部库的杂质模型的精确基态密度泛函理论和输运计算

Exact ground state density functional theory for impurity models coupled to external reservoirs and transport calculations

Peter Schmitteckert, Ferdinand Evers

摘要:

本文提出了一种利用密度矩阵重整化群技术构造关联电子系统模型的精确基态交换关联泛函的方法。该技术被应用到M位谐振能级模型。我们计算其精确的Kubo电导,这是可在DMRG,并比较从科恩-沙姆的能量和轨道的精确基态密度泛函理论(DFT)的单粒子电导。据发现,运输共振的位置基本上是准确地再现,而在水平加宽的偏差可以小于1%,不超过10%。我们的研究结果提供了强有力的支持,最近举行的观点,即近似的基态泛函中使用的DFT为基础的运输计算可能会导致严重的错误,运输计算,而交换相关的贡献,诱导的有效电位往往是不太显着。

英文摘要:

A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The technique is applied to the M-site resonant level model. We calculate its exact Kubo-conductance, which is available within DMRG, and compare to the single-particle conductance obtained from Kohn-Sham energies and orbitals of the exact ground state density functional theory (DFT). It is found that the position of transport resonances is reproduced essentially exactly, while deviations in the level broadening can be less than 1% and do not exceed 10%. Our findings lend strong support to a recently held point of view, namely that approximations in the ground state functionals used in DFT based transport calculations can lead to drastic errors in transport calculations while exchange correlation contributions to the induced effective potential tend to be less significant.

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