School of Physics and CRANN, Trinity College, Dublin 2, Ireland.
J Phys Condens Matter. 2012 Feb 8;24(5):055602. doi: 10.1088/0953-8984/24/5/055602. Epub 2012 Jan 17.
The Bethe ansatz local density approximation (LDA) to lattice density functional theory (LDFT) for the one-dimensional repulsive Hubbard model is extended to current-LDFT (CLDFT). The transport properties of mesoscopic Hubbard rings threaded by a magnetic flux are then systematically investigated by this scheme. In particular we present calculations of ground state energies, persistent currents and Drude weights for both a repulsive homogeneous and a single impurity Hubbard model. Our results for the ground state energies in the metallic phase compare favorably well with those obtained with numerically accurate many-body techniques. Also the dependence of the persistent currents on the Coulomb and the impurity interaction strength, and on the ring size are all well captured by LDA-CLDFT. Our study demonstrates the value of CLDFT in describing the transport properties of one-dimensional correlated electron systems. As its computational overheads are rather modest, we propose this method as a tool for studying problems where both disorder and interaction are present.
将一维排斥哈伯模型的格点密度泛函理论(LDFT)的贝特近似局域密度近似(LDA)扩展到电流 LDFT(CLDFT)。然后,通过该方案系统地研究了通过磁通贯穿的介观哈伯环的输运性质。特别地,我们提出了排斥均匀和单个杂质哈伯模型的基态能量、持久电流和德吕德权重的计算。我们在金属相中得到的基态能量的结果与数值精确的多体技术得到的结果非常吻合。此外,持久电流对库仑和杂质相互作用强度以及环大小的依赖性都很好地被 LDA-CLDFT 所捕捉。我们的研究证明了 CLDFT 在描述一维相关电子系统的输运性质方面的价值。由于其计算开销相当适中,我们提出该方法作为研究既有无序又有相互作用的问题的工具。