First-Principles Theory of Momentum-Dependent Local Ansatz for Correlated Electron System
First-Principles Theory of Momentum-Dependent Local Ansatz for Correlated Electron System
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相关电子系统动量相关局域拟像的第一性原理理论
DOI：
10.1016/j.phpro.2015.12.007
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
S. Chandra and Y. Kakehashi
中科院分区：
文献类型：
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作者：
Y. W. Koh;H. K.Lee;and Y. Okabe;Y. Kakehashi and S. Chandra;新井優太;Takashi Hotta and Akira Shudo;Tatsuma Matsuo and Hidetsugu Sakaguchi;Y. Okabe;S. Chandra and Y. Kakehashi
动量相关的局域模拟 (MLA) 波函数描述了固体中弱相互作用和强相互作用状态下良好相关的电子。为了将该理论应用到实际系统中，我们使用紧束缚 LDA+U 哈密顿量将 MLA 扩展到第一性原理版本。我们证明，对于顺磁 Fe，第一原理 MLA 可以描述合理的相关能量增益并抑制由于电子相关而产生的电荷波动。此外，我们还表明，MLA 产生了明显的动量依赖性，从而改善了 Gutzwiller 波函数。
The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the first-principles version using the tight-binding LDA+U Hamiltonian. We demonstrate for the paramagnetic Fe that the first-principles MLA can describe a reasonable correlation energy gain and suppression of charge fluctuations due to electron correlations. Furthermore, we show that the MLA yields a distinct momentum dependence of the momentum distribution, and thus improves the Gutzwiller wavefunction.