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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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在不受限制的双重占用配置交互框架内基于变异的波函数优化:半投影处理.

Javier Garcia1, Diego R Alcoba2,3, Alicia Torre4

  • 1Instituto de Física La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, and Departamento de Física, Universidad Nacional de La Plata, CC 67, 1900 La Plata, Argentina.

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本研究引入了一种半投影技术,以减少N电子波函数中的旋转污染,该波函数用不受限制的双重占用配置相互作用方法计算. 这种方法提高了对强烈相关的系统的电子结构计算的准确性.

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科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 电子结构理论 电子结构理论

背景情况:

  • 基于能量差异的优化对于描述N电子光谱至关重要.
  • 不受限制的双重占用配置交互 (UDOCI) 方法经常产生带有旋转污染物贡献的波函数.
  • 旋转污染可能会影响计算电子属性的准确性.

研究的目的:

  • 为了减少波函数中的旋转污染,从不受限制的双重占用配置交互方法的能量差异最小化版本中获得.
  • 在UDOCI框架内实施和分析半投影技术的有效性.
  • 为准确的电子结构计算确定最合适的半投影程序.

主要方法:

  • 将半投影技术纳入不受限制的双重占用配置交互 (UDOCI) 框架.
  • 对半预测方法的不同实施策略的分析.
  • 在地面和激发状态下对选定的强相相关的N电子系统进行数值计算.

主要成果:

  • 拟议的半投影技术有效地减少了UDOCI波函数中的旋转污染.
  • 半投影方法的不同实施途径表现出不同程度的成功.
  • 数值结果证明了该方法在不同电子系统和状态中的性能.

结论:

  • 半投射技术提供了一个可行的解决方案,以减轻UDOCI计算中的旋转污染.
  • 该研究确定了应用半投影的最佳程序,提高了电子结构预测的可靠性.
  • 这项工作提高了对强相关电子系统的计算方法的准确性.