重新设计了陶莫交换-关联函数. 我. 我. 我. 我. 我. 我. 我. 重新考虑和简化问题
H Francisco1, A C Cancio2, S B Trickey3
1Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611, USA.
The Journal of chemical physics
|December 1, 2023
概括
一个新的密度函数近似,简化的,规范化的Tao-Mo (sregTM),解决了与前一个版本 (rregTM) 的问题,并实现了脱轨. 它保持了竞争力的性能,同时为电子结构计算提供了改进的行为.
科学领域:
- 计算化学的计算化学
- 量子力学就是量子力学.
- 材料科学 材料科学 材料科学
背景情况:
- 修订后的正规化Tao-Mo (rregTM) 密度函数近似法 (DFA) 解决了原始Tao-Mo公式的局限性.
- 在热化学和固态特性方面,regregTM表现出与已建立的元一般化梯度近似DFAs (例如SCAN,r2SCAN) 相比具有竞争力的性能.
- 发现的一个关键挑战是regTM对于脱轨道化方法的难以处理性.
研究的目的:
- 调查与z指标函数规范化相关的regTM中非物理行为的原因.
- 提出一个修改后的规范化方案,简化,规范化Tao-Mo (sregTM),解决这些问题.
- 为了确定与sregTM交换配对的最佳相关函数.
主要方法:
- 在regTM中调整的分析,涉及-维萨克和科恩-沙姆运动能量密度 (z) 的比率.
- 开发和校准简化规范化方法 (sregTM).
- 测试sregTM与Perdew-Burke-Ernzerhof相关性的交换.
主要成果:
- 在regTM中诊断非物理行为,其来源于regTM对z指标函数的规范化.
- 引入sregTM,一种更简单的规范化,可以消除奇异性,并复制regTM的错误模式.
- 证明Perdew-Burke-Ernzerhof相关性足以与sregTM交换,简化了功能.
结论:
- 简化,规范化的Tao-Mo (sregTM) 函数式为regTM提供了一个可行的替代方案,克服了其去轨道化的局限性.
- sregTM 保持了与领先的 DFA 相当的高性能,同时表现出改进的行为.
- 在密度函数理论中,sregTM的发展为去轨道化技术的进步铺平了道路.
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