Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure

Hyowon Park; Andrew J. Millis; Chris A. Marianetti

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Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure

机译：电子结构的多变量有效作用理论中的密度泛函与自旋密度泛函以及相关子空间的选择

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Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean field theory require choices, including selection of variable (charge vs spin density) for the density functional and specification of the correlated subspace. This paper examines these issues in the context of the "plus U" extensions of density functional theory, in which additional correlations on specified correlated orbitals are treated using a Hartree-Fock approximation. Differences between using charge-only or spin-density-dependent exchange-correlation functionals and between Wannier and projector-based definitions of the correlated orbitals are considered on the formal level and in the context of the structural energetics of the rare-earth nickelates. It is demonstrated that theories based on spin-dependent exchange-correlation functionals can lead to large and in some cases unphysical effective on-site exchange couplings. Wannier and projector-based definitions of the correlated orbitals lead to similar behavior near ambient pressure, but substantial differences are observed at large pressures. Implications for other beyond density functional methods such as the combination of density functional and dynamical mean field theory are discussed.

机译：密度泛函理论的现代扩展，例如密度泛函理论加U和密度泛函理论加动力学平均场理论，需要进行选择，包括为密度泛函和相关子空间的规格选择变量（电荷对自旋密度）。本文在密度泛函理论的“加U”扩展的背景下研究了这些问题，其中使用Hartree-Fock近似来处理指定相关轨道上的其他相关。在形式上和在稀土镍酸盐的结构能学背景下，考虑了使用仅电荷或依赖于自旋密度的交换相关函数之间的差异以及基于Wannier和基于投影仪的相关轨道的定义之间的差异。结果表明，基于自旋依赖性交换相关功能的理论可能导致大量的，有时甚至是非物理的有效的现场交换耦合。基于Wannier和基于投影仪的相关轨道的定义在环境压力附近导致相似的行为，但是在大压力下会观察到很大的差异。讨论了其他超出密度泛函方法的含义，例如密度泛函和动力学平均场理论的组合。

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来源
《Physical review》 |2015年第3期|035146.1-035146.14|共14页
作者
Hyowon Park; Andrew J. Millis; Chris A. Marianetti;
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作者单位

Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027, USA,Department of Physics, Columbia University, New York, New York 10027, USA,Department of Physics, University of Illinois at Chicago, Chicago, IL 60607, USA;

Department of Physics, Columbia University, New York, New York 10027, USA;

Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027, USA;

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strongly correlated electron systems; heavy fermions; metal-insulator transitions and other electronic transitions; density functional theory; local density approximation; gradient and other corrections;

机译：强相关电子系统;重费米子金属-绝缘体过渡和其他电子过渡;密度泛函理论;局部密度近似;渐变和其他校正;

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7. Density functional versus spin-density functional and the choice of correlated subspace in multi-variable effective action theories of electronic structure [O] . Park, Hyowon, Millis, Andrew J., Marianetti, Chris A. 2015

机译：密度泛函与自旋密度泛函及其选择电子学多变量有效作用理论中的相关子空间结构体

Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure

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