如在早期的LDA+DMFT中,一般选用线性muffin-tin轨道(LMTO)基来构建关联轨道。 旅行者-凝聚态(30215148) 20:59:36 有效杂质模型包括有效环境的格林函数 旅行者-凝聚态(30215148) 20:59:55 以及Hubbard-Hanamori相互作用参数 旅行者-凝聚态(30215148) 21:00:24 通过求解有效杂质模型(CT-QMC),我们可以得到杂质格林函...
LDA + eDMFT方法关联材料结构优化理论上对晶体结构进行预测是凝聚态物理和材料科学中最基本的挑战之一。目前对弱关联材料的基于密度泛函理论(DFT)的第一性原理晶体结构预测已经变得足够准确,可以和实验结果进行比较,并且结合动力学平均场理论(DMFT)的DFT + DMFT方法使得对给定晶体结构的关联材料电子性质的预测成为可能。
理论上对晶体结构进行预测是凝聚态物理和材料科学中最基本的挑战之一。目前对弱关联材料的基于密度泛函理论(DFT)的第一性原理晶体结构预测已经变得足够准确,可以和实验结果进行比较,并且结合动力学平均场理论(DMFT)的DFT + DMFT方法使得对给定晶体结构的关联材料电子性质的预测成为可能。然而目前的LDA + DMFT方法,由于它...
The combination of Density Functional Theory (DFT) in the Local Density Approximation (LDA) and Dynamical Mean Field Theory (DMFT) has been used in the past years to understand properties of strongly correlated electron systems. Recently, implementations have emerged based on state-of-the art densi...
Craco, L., Laad, M.S., and Leoni, S.: \(\alpha\) -FeSe as an orbital-selective incoherent metal: An LDA + DMFT study, arXiv:0910.3828, unpublished (2009).L. Craco, M. S. Laad, and S. Leoni, preprint arXiv:0910.3828....
The spectral properties of La 1–x Sr x TiO 3 , a doped Mott insulator with strong Coulomb correlations, are calculated with the ab initio computational scheme LDA+DMFT(QMC). It starts from the non-interacting electronic band structure as calculated by the local density approximation (LDA), ...
An intrinsic issue of the LDA+DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge transfer system NiO in the LDA...
In our LDA+DMFT scheme we use maximally-localized Wannier orbitals obtained from Linearized Augmented Plane Wave (LAPW) calculations to build a low-energy Hubbard model for the Ru d bands; we use the weak-coupling CT-quantum Monte Carlo method to solve the quantum impurity problem. We take ...
LDA+DMFT, the merger of density functional theory in the local density approximation and dynamical mean-field theory, has been mostly employed to calculate k-integrated spectra accessible by photoemission spectroscopy. In this paper, we calculate k-resolved spectral functions by LDA+DMFT. To this en...
印象中能做LDA+DMFT的程序不多，我印象中MindLab下的LmtART可以做，这个程序说明书上公式一大把。另外...