Self-energy self-consistent density functional theory plus dynamical mean field theory
Self-energy self-consistent density functional theory plus dynamical mean field theory
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自能自洽密度泛函理论加动力平均场理论
DOI：
10.1103/physrevb.103.245116
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发表时间：
2021
影响因子：
3.7
通讯作者：
Bhandary S
中科院分区：
文献类型：
--
作者：
Bhandary S
我们提出了一种混合方法，它使用动力学平均场理论(DMFT)的自能来处理相关的、通常较局域的轨道，并使用传统的密度泛函理论(DFT)交换关联势来处理关联较少、局域较少的轨道。我们在最大定域Wannier轨道的基础上，使用wien2k、wien2wannier和DMFT杂质溶液w2动力学实现了这种自能(加电荷密度)自洽方案。作为试验台材料，我们将该方法应用于计算，并报告了与以前的计算相比有显着的改进。特别是，氧合带的位置被正确地复制，这在以前一直是一个持续的麻烦，并且对杂交以及相关强度具有不受欢迎的后果。在Kohn-Sham方程中采用(线性化的)DMFT自能绕过了“双重计数”问题的不确定性，并在“DFT”和“DMFT”一侧产生了非常相似的准粒子重整化带。
We propose a hybrid approach which employs the dynamical mean field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the less correlated, less localized orbitals. We implement this self-energy (plus charge density) self-consistentscheme in a basis of maximally localized Wannier orbitals usingwien2k,wien2wannier, and the DMFT impurity solverw2dynamics. As a test-bed material we apply the method toand report a significant improvement as compared to previouscalculations. In particular, the position of the oxygenbands is reproduced correctly, which has been a persistent hassle inbefore, and has unwelcomed consequences for thehybridization as well as for the correlation strength. Taking the (linearized) DMFT self-energy also in the Kohn-Sham equation bypasses the uncertainty of the “double-counting” problem ofand yields very similar quasiparticle renormalized bands on the “DFT” and “DMFT” side.