首页> 外文期刊>The Journal of Chemical Physics >One-electron reduced density matrices of strongly correlated harmonium atoms
【24h】

One-electron reduced density matrices of strongly correlated harmonium atoms

机译:强相关的原子原子的单电子还原密度矩阵

获取原文
获取原文并翻译 | 示例
           

摘要

Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two-and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength omega, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the omega(5/6) asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the omega(2/3) scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill's asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems. (C) 2015 AIP Publishing LLC.
机译:对于基态和第一激发态中强相关的二电子和三电子原子原子的简化的单电子密度矩阵(1-矩阵),导出了明确的渐近表达式。这些表达式在较小的约束强度Ω的极限内有效,其电子密度和动能与已公开的值一致。此外,他们揭示了电子排斥能量交换分量的欧米伽(5/6)渐近标度,不同于其库仑和相关对应物的欧米伽(2/3)标度。发现两个电子谐原子的完全对称基态的自然轨道具有集体占有,这些共同占有伴随着幂/高斯对角动量的混合依赖而与希尔的渐近线的简单幂定律预测不同。对作为1矩阵的函数的能量提供严格的约束,这些结果有望促进密度矩阵泛函理论的近似实现的发展,并确保对强相关系统进行正确的描述。 (C)2015 AIP Publishing LLC。

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