Fundamental Studies of Electron Correlation far from equilibrium with Applications to DFT

远离平衡的电子关联的基础研究及其在 DFT 中的应用

• 批准号: 2654873
• 金额: --
• 依托单位: University of Sussex
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2020
• 资助国家: 英国
• 起止时间: 2020 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2654873
• 关键词: Fundamental; Studies; Electron; Correlation; far

DFT Density Functional Theory has revolutionised our understanding of `real' systems, from enzymes to nanoscience, due to the implicit inclusion of electron correlation, yet in the absence of the exact DFT exchange-correlation (XC) functional, it is an internationally pressing priority to design new, accurate functionals that extend the domain of reliability to more complex and exotic chemical regimes. The first step is to develop new functionals based on bound state behaviour of electrons but to push the boundaries to even more complex and exotic chemical regimes we need to go beyond the bound state and explore quasi-bound systems and system with low and very high dimensionality. This is the research goal of the studentship and it will contribute to Understanding Physical Phenomena Far from Equilibrium highlighted in the EPSRC Physics Grand Challenge Survey.Aims and Objectives:The overarching goal of the proposed research is to provide new information on the dynamics of two-electrons in bound and quasi-bound states and at the limits of space dimensionality, and use this data to design a correlation functional for use in Density Functional Theory (DFT) by fitting to innovative new forms. Extremely accurate electron correlation data on two-electron atomic systems, required for this development of correlation functionals for use in DFT, is required at both low- and high-density regimes. Using our novel methodological advancements [1-7] we have demonstrated that it is possible to extract accurate data at all nuclear charge values including close to electron-detachment. However, there are several avenues that remain unexplored that go beyond bound-state stability and this will be the focus of the PhD studentship.

DFT密度泛函理论彻底改变了我们对‘真实’体系的理解，从酶到纳米科学，由于隐含了电子关联，然而在缺乏准确的DFT交换关联(XC)泛函的情况下，设计新的、准确的泛函是国际上迫切需要的，它将可靠性的范围扩展到更复杂和奇怪的化学区域。第一步是发展基于电子束束态行为的新泛函，但要将边界推向更复杂和奇异的化学状态，我们需要超越束缚态，探索准束缚系统和具有低维和高维的系统。这是学生的研究目标，它将有助于理解EPSRC物理大挑战调查中强调的远离平衡的物理现象。目的和目标：拟议研究的总体目标是提供关于双电子在束缚和准束缚态以及在空间维度限制下的动力学的新信息，并利用这些数据通过拟合创新的新形式来设计用于密度泛函理论(DFT)的关联泛函。在低密度和高密度两种情况下，都需要关于双电子原子系统的极其准确的电子关联数据，这是开发用于DFT的关联泛函所必需的。使用我们新的方法进展[1-7]，我们已经证明了在所有的核电荷值，包括接近电子脱离的情况下，提取准确的数据是可能的。然而，有几个途径仍然没有被探索，超越了束缚状态的稳定，这将是博士研究生的重点。