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首页> 外文期刊>Physica, B. Condensed Matter >From local-density approximation to strong electron correlations
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From local-density approximation to strong electron correlations

机译：从局部密度近似到强电子相关

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摘要

We formulate a regular approach for ab initio calculations of the band structure, ground state properties (T = 0 K) and excitations (T (not=) 0) which goes beyond the local-density approximation (LDA) for systems with d- and f-electrons. A diagram technique for non-zero temperature both from the itinerant and atomic limits is developed within a non-orthogonal basis which is generated by the calculation in LDA. LDA is taken as a reference point. Local electron correlations are taken into account by exact transformation of total Hamiltonian to many-electron representation. The derived system of equations for Green's functions of coupled conduction and correlated electrons (including angular momenta, etc.) is presented in closed functional form which allows to construct accurately self-consistent approximations. The approach can be used also in particular cases of any non-commutative algebras, like different spin models with strong anisotropy, or models of correlated electrons (Hubbard, Anderson) for multiple on-site orbitals.
机译：我们制定了一种常规方法，从头开始计算带结构，基态属性（T = 0 K）和激发（T（not =）0），这超出了具有d-和d的系统的局部密度近似（LDA）。 f电子。通过在LDA中的计算生成的非正交基础上，开发了一种从巡回和原子极限两个非零温度的图表技术。 LDA作为参考点。通过将总哈密顿量精确转换为多电子表示，可以考虑到局部电子相关性。耦合传导和相关电子（包括角动量等）的格林函数的推导方程组以封闭函数形式表示，可以精确地构造自洽近似。该方法还可以用于任何非交换代数的特殊情况下，例如具有强各向异性的不同自旋模型，或用于多个现场轨道的相关电子模型（Hubbard，Anderson）。

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