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密度潜在映射的结构. 第二部分:包括磁场
Markus Penz1, Erik I Tellgren2, Mihály A Csirik3,2
1Basic Research Community for Physics, Innsbruck 6020, Austria.
ACS physical chemistry Au
|November 30, 2023
概括
霍恩伯格-科恩定理是密度函数理论 (DFT) 的基础,在像电流密度函数理论 (CDFT) 这样的扩展中面临挑战. 这项研究澄清了其在磁场和替代CDFT配方中的地位.
科学领域:
- 量子力学就是量子力学.
- 计算化学是一种计算化学.
- 凝聚物质物理学 凝聚物质物理学
背景情况:
- 霍恩伯格-科恩定理通过使用DFT中的粒子密度来确定基态电子属性.
- DFT的扩展,特别是那些包括磁场的扩展,需要重新评估这个定理.
研究的目的:
- 为了澄清霍恩伯格-科恩定理在各种DFT扩展中的有效性.
- 分析电流密度函数理论 (CDFT) 公式及其与标准 DFT 的关系.
- 探索马克斯韦-施罗丁格 DFT 和量子电动力学 DFT 的见解.
主要方法:
- 关于密度函数理论及其扩展的现有文献的审查.
- 对Hohenberg-Kohn定理在偏磁CDFT中的反例的分析.
- 对密度函数的莫罗-约西达规范化的讨论.
主要成果:
- 霍恩伯格-科恩定理在所有DFT扩展中并不普遍有效,特别是在偏磁CDFT中.
- 偏磁性CDFT与标准的DFT具有数学相似之处.
- 莫罗-约西达规范化可以解决密度函数中的非可区分性问题.
结论:
- 霍恩伯格-科恩定理的状态在DFT扩展中各不相同.
- 偏磁CDFT,尽管有局限性,为电子结构计算提供了一个可行的框架.
- 对磁场效应的进一步了解可以从马克斯韦-施罗丁格和量子电动力学DFT框架中获得.
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