Full orbital calculation scheme for materials with strongly correlated electrons
Full orbital calculation scheme for materials with strongly correlated electrons
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DOI：
10.1103/physrevb.71.125119
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发表时间：
2005-03-01
影响因子：
3.7
通讯作者：
Vollhardt, D
中科院分区：
文献类型：
--
作者：
Anisimov, VI;Kondakov, DE;Vollhardt, D
本文提出了一种计算关联电子材料Wannier函数的从头计算方法。将帽上的全轨道哈密顿量（H）投影到由物理上最相关的部分填充带定义的WF子空间中。用这种方法得到的帽（WF）上的哈密顿量（H）和Wannier轨道的约束局域密度近似（LDA）计算的相互作用参数，被用作关联问题的从头算装置，然后可以用多体技术求解，例如，动态平均场理论（DMFT）在这种计算中，矩阵自能σ（σ）被定义在WF基中，然后可以被转换回全轨道Hilbert空间以计算全轨道相互作用绿色函数G（r，r '，σ）。使用G（r，r '，r ′），可以评估通过相关性修改的电荷密度，以及一组新的WF，从而定义完全自洽的方案。绿色函数也可用于计算系统的光谱、磁性和电子性质。在这里，我们报告用这种方法获得的结果SrVO3和V2O3。与以前的LDA+DMFT方法，其中LDA的态密度被用作输入，并与新的体敏感的实验光谱得到的结果进行比较。
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian (H) over cap is projected into the WF subspace defined by the physically most relevant partially filled bands. The Hamiltonian (H) over cap (WF) obtained in this way, with interaction parameters calculated by constrained local-density approximation (LDA) for the Wannier orbitals, is used as an ab initio setup of the correlation problem, which can then be solved by many-body techniques, e.g., dynamical mean-field theory (DMFT). In such calculations the matrix self-energy Sigma(epsilon) is defined in WF basis which then can be converted back into the full-orbital Hilbert space to compute the full-orbital interacting Green function G(r,r',epsilon). Using G(r,r',epsilon) one can evaluate the charge density, modified by correlations, together with a new set of WFs, thus defining a fully self-consistent scheme. The Green function can also be used for the calculation of spectral, magnetic, and electronic properties of the system. Here we report the results obtained with this method for SrVO3 and V2O3. Comparisons are made with previous results obtained by the LDA+DMFT approach where the LDA density of states was used as input, and with new bulk-sensitive experimental spectra.