• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study
【24h】

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study

机译：三个电子系统中第一阶密度矩阵的结构：广义的Pauli约束辅助研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned." Published by AIP Publishing.
机译：我们研究了三个电子系统的一体减小密度矩阵的结构，即双阻塞和四点旋转配置，对应于具有开放式壳地状态的最小相互作用系统。为此，我们使用在有限维希尔伯特空间中的自然轨道中构建的斯拉特·判定器中精确波函数的配置交互（CI）扩展。除了最大偏振的系统外，旋转特征酯的天然轨道通常是旋转依赖性的，即天然轨道的空间部分形成两组不同的组。介绍了量化这种自旋依赖性的措施，并表明它根据系统而变化了几个数量级。我们还研究了旋转依赖性占据数量的顺序问题，该占用数量在降低密度矩阵功能理论最小化方案中具有实际意义，当时施加广泛的Pauli约束（GPC）并以CI扩展的形式在天然轨道方面。最后，当有几乎“固定”时，我们讨论上述CI扩展。通过AIP发布发布。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号