Reduced density-matrix functionals applied to the Hubbard dimer

Ebad Kamil; Robert Schade; Thomas Pruschke; Peter E. Bloechl

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Reduced density-matrix functionals applied to the Hubbard dimer

机译：减少了应用于Hubbard二聚体的密度矩阵功能

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Common density-matrix functionals, the Mueller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows us to model the bond dissociation problem and the transition from the weakly to the strongly correlated limit. Unbiased numerical calculations are combined with analytical results. Despite the well known successes of the Miiller functional, the ground state is degenerate with a one-dimensional manifold of ferromagnetic solutions. The resulting infinite magnetic susceptibility indicates another qualitative flaw of the Miiller functional. The derivative discontinuity with respect to particle number is not present indicating an incorrect metal-like behavior. The power functional actually favors the ferromagnetic state for weak interaction. Analogous to the Hartree-Fock approximation, the power functional undergoes a transition beyond a critical interaction strength, in this case, however, to a noncollinear antiferromagnetic state.

机译：常见的密度矩阵泛函，Mueller和幂泛函已针对半填充的Hubbard二聚体进行了基准测试，这使我们能够建模键解离问题以及从弱相关极限到强相关极限的转变。无偏数值计算与分析结果结合在一起。尽管Miiller功能已广为人知，但基态却随着一维铁磁溶液流变而退化。产生的无限磁化率表明了米勒函数的另一个定性缺陷。不存在相对于粒子数的导数不连续性，表明不正确的类金属行为。功率泛函实际上倾向于弱相互作用的铁磁状态。类似于Hartree-Fock近似，幂函数经历了超出临界相互作用强度的转换，但是在这种情况下，转换为非共线反铁磁状态。

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《Physical review》 |2016年第8期|085141.1-085141.15|共15页
作者
Ebad Kamil; Robert Schade; Thomas Pruschke; Peter E. Bloechl;
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Institute for Theoretical Physics, Georg-August-Universitaet Goettingen, Friedrich-Hund-Platz 1, 37077 Goettingen, Germany;

Institute for Theoretical Physics, Clausthal University of Technology, Leibnizstr. 10, 38678 Clausthal-Zellerfeld, Germany;

Institute for Theoretical Physics, Georg-August-Universitaet Goettingen, Friedrich-Hund-Platz 1, 37077 Goettingen, Germany;

Institute for Theoretical Physics, Clausthal University of Technology, Leibnizstr. 10, 38678 Clausthal-Zellerfeld, Germany,Institute for Materials Physics, Georg-August-Universitaet Goettingen, Friedrich-Hund-Platz 1, 37077 Goettingen, Germany;

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1. Reduced density-matrix functionals applied to the Hubbard dimer [J] . Kamil Ebad, Schade Robert, Pruschke Thomas, Physical review, B . 2016,第8期

机译：减少了应用于Hubbard二聚体的密度矩阵功能
2. Density-matrix functional study of the Hubbard model on one- and two-dimensional bipartite lattices [J] . Matthieu Saubanere, G. M. Pastor Physical review . 2011,第3期

机译：一维和二维二分格子上Hubbard模型的密度矩阵泛函研究
3. Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer [J] . Carsten A. Ullrich Physical review. B, Condensed Matter And Materals Physics . 2018,第3期

机译：非共线自旋系统的密度泛函理论：轨道相关交换相关泛函及其在哈伯二聚体中的应用
4. Resolvent approach for the evaluation of the reduced density-matrix functional of correlated electron systems [C] . Ebad Kamil, Thomas Pruschke, Peter E. Bl?chl Training Course in the Physics of Strongly Correlated Systems . 2013

机译：相关电子系统密度矩阵函数降低的解析方法
5. The open Bose-Hubbard dimer. [D] . Pudlik, Tadeusz. 2016

机译：开放的Bose-Hubbard二聚体。
6. Density-matrix evaluation of the enhancement to resonant Raman scattering and fluorescence of molecules confined in metallic nanoparticle dimers [O] . Yong Wei, Li Li, De-Xian Sun, -1

机译：密度矩阵评估增强金属纳米粒子二聚体中分子的共振拉曼散射和荧光
7. Reduced density-matrix functionals applied to the Hubbard dimer [O] . Kamil, Ebad, Schade, Robert, Pruschke, Thomas, 2016

机译：降低密度矩阵函数应用于Hubbard二聚体

Reduced density-matrix functionals applied to the Hubbard dimer

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