Reduced density matrix functional theory for superconductors

Schmidt Jonathan; Benavides-Riveros Carlos L.; Marques Miguel A. L.

首页> 外文期刊>Physical review >Reduced density matrix functional theory for superconductors

【24h】

Reduced density matrix functional theory for superconductors

机译：超导体的降密度矩阵泛函理论

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

We present an ab initio theory for superconductors, based on a unique mapping between the statistical density operator at equilibrium, on the one hand, and the corresponding one-body reduced density matrix gamma and the anomalous density chi, on the other. This formalism for superconductivity yields the existence of a universal functional F-beta[gamma, chi] for the superconductor ground state, whose unique properties we derive. We then prove the existence of a Kohn-Sham system at finite temperature and derive the corresponding Bogoliubov-de Gennes-type single-particle equations. By adapting the decoupling approximation from density functional theory for superconductors we bring these equations into a computationally feasible form. Finally, we use the existence of the Kohn-Sham system to extend the Sham-Schluter connection and derive a first exchange-correlation functional for our theory. This reduced density matrix functional theory for superconductors has the potential of overcoming some of the shortcomings and fundamental limitations of density functional theory of superconductivity.

机译：基于一方面处于平衡状态的统计密度算符与另一方面对应的一个体的折减密度矩阵gamma和反常密度chi之间的唯一映射，我们提出了一种从头算的超导体理论。这种超导形式主义产生了超导体基态的通用功能性F-βγ的存在，我们推导了其独特的特性。然后，我们证明了有限温度下Kohn-Sham系统的存在，并推导了相应的Bogoliubov-de Gennes型单粒子方程。通过将密度泛函理论中的解耦近似改编为超导体，我们将这些方程式转化为可计算的形式。最后，我们利用Kohn-Sham系统的存在来扩展Sham-Schluter连接，并为我们的理论得出第一个交换相关函数。这种用于超导体的简化的密度矩阵泛函理论具有克服超导密度泛函理论的某些缺点和基本局限的潜力。

著录项

来源
《Physical review》 |2019年第22期|224502.1-224502.16|共16页
作者
Schmidt Jonathan; Benavides-Riveros Carlos L.; Marques Miguel A. L.;
展开▼
作者单位

Martin Luther Univ Halle Wittenberg, Inst Phys, D-06120 Halle, Saale, Germany;

Martin Luther Univ Halle Wittenberg, Inst Phys, D-06120 Halle, Saale, Germany;

Martin Luther Univ Halle Wittenberg, Inst Phys, D-06120 Halle, Saale, Germany;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. Reduced density matrix functional theory for superconductors [J] . Schmidt Jonathan, Benavides-Riveros Carlos L., Marques Miguel A. L. Physical review . 2019,第22期

机译：降低超导体的密度矩阵功能理论
2. Reduced density matrix functional theory for superconductors [J] . Schmidt Jonathan, Benavides-Riveros Carlos L., Marques Miguel A. L. Physical review, B . 2019,第22期

机译：降低超导体的密度矩阵功能理论
3. Generalized density-functional theory: Conquering the N-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix [J] . PAUL W AYERS, MEL LEVY Journal of chemical sciences . 2005,第5期

机译：广义密度泛函理论：用电子对密度和二阶降密度矩阵的精确泛函征服N的可表示性问题
4. Transport simulations with density-matrix-based real-time time-dependant density functional theory [C] . Samuel Andermatt, Mohammad Hossein Bani-Hashemian, Sascha Brück, International Conference on Simulation of Semiconductor Processes and Devices . 2017

机译：基于基于密度矩阵的实时时变密度泛函理论的输运模拟
5. Development of Methods for Reducing the Cost of Density Functional Theory and Time-Dependent Density Functional theory. [D] . Hernandez, Samuel. 2015

机译：降低密度泛函理论和时变密度泛函理论成本的方法的发展。
6. Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes [O] . Prachi Sharma, Varinia Bernales, Stefan Knecht, 2019

机译：密度矩阵重归一化基团对密度泛函理论（DMRG-PDFT）：聚苯乙炔和聚乙炔中的单重态-三重态间隙
7. Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory [O] . Klaas J. H. Giesbertz, Anna-Maija Uimonen, Robert van Leeuwen 2018

机译：多体扰动理论的一体减小密度矩阵功能理论的近似能量函数

Reduced density matrix functional theory for superconductors

摘要

著录项

相似文献

相关主题

期刊订阅