Magnetic Structure of Density Matrices.
Magnetic Structure of Density Matrices.
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DOI：
10.1021/acs.jctc.7b01016
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发表时间：
2017-10
影响因子：
5.5
通讯作者：
T. M. Henderson;C. Jiménez-Hoyos;G. Scuseria
中科院分区：
文献类型：
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作者：
T. M. Henderson;C. Jiménez-Hoyos;G. Scuseria
波函数的自旋结构反映在单粒子密度矩阵的磁结构中。事实上，对于单个决定因素，我们可以用其中一个决定另一个。在这项工作中，我们讨论了如何可以简单地检查一个粒子的密度矩阵，忠实地确定自旋磁化强度密度矢量场是否共线，共面，或非共面。对于单个行列式，这个检验足以区分是nn的本征函数的共线行列式和不是本征函数的非共线行列式。我们还指出了非共面磁性与复共轭对称破缺之间的密切关系。最后，我们使用这些想法来分类的各种方式单行列式波函数打破和尊重对称性的哈密顿量的单粒子密度矩阵。
The spin structure of wave functions is reflected in the magnetic structure of the one-particle density matrix. Indeed, for single determinants we can use either one to determine the other. In this work we discuss how one can simply examine the one-particle density matrix to faithfully determine whether the spin magnetization density vector field is collinear, coplanar, or noncoplanar. For single determinants, this test suffices to distinguish collinear determinants which are eigenfunctions of Ŝn̂ from noncollinear determinants which are not. We also point out the close relationship between noncoplanar magnetism on the one hand and complex conjugation symmetry breaking on the other. Finally, we use these ideas to classify the various ways single determinant wave functions break and respect symmetries of the Hamiltonian in terms of their one-particle density matrix.