不对称的 Hubbard Dimer 的精确兴奋状态函数
Sara Giarrusso1, Pierre-François Loos1
1Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, 31062 Toulouse, France.
The journal of physical chemistry letters
|September 22, 2023
概括
研究人员计算了Hubbard二进制状态的确切函数. 兴奋状态函数表现出独特的形和多值属性,与基本状态不同.
科学领域:
- 量子化学是一种量子化学.
- 凝聚物质物理学 凝聚物质物理学
- 计算化学是一种计算化学.
背景情况:
- 哈伯德模型描述了材料中相互作用的电子.
- 了解激发状态对于预测材料性质至关重要.
- 精确的密度函数是密度函数理论 (DFT) 的基础.
研究的目的:
- 计算一个不对称的哈伯德二次数的地面和兴奋状态的精确能量函数.
- 研究这些函数的数学属性 (凸度/度).
- 探索密度和激发状态的外部潜力之间的关系.
主要方法:
- 利维的受约束的搜索表述.
- 利布的凸分析公式.
- 计算特定状态的能量功能的计算.
主要成果:
- 基本状态函数与电子密度相比是凸起的.
- 双倍兴奋状态函数是的.
- 第一个兴奋状态函数是多值的,不可逆的,有形和形的分支.
结论:
- 兴奋状态函数可以表现出非凸起的行为,挑战标准的DFT假设.
- 密度-潜在映射并不总是对激发状态的一对一.
- 特定状态的函数保留一个反向的衍生关系,类似于基本状态.
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