The surface chemistry of complex organic molecules in space

拟议研究的总体目标是提供关于两个电子在束缚态和准束缚态以及空间维度极限下的动力学的新信息，并使用这些数据设计一个相关泛函用于密度泛函理论（DFT）通过拟合创新的新形式。电子的相关运动是许多过程精确建模的基础，包括任何涉及电子相互作用的过程，例如化学的核心：化学键。该项目将提供的电子相关数据将为理论化学界提供一个基准，用于评估新方法的发展，此外还将用于设计DFT中使用的新相关泛函。DFT已经彻底改变了我们对“真实的”系统的理解，从酶到纳米科学，由于电子相关的隐含包含，但在没有确切的DFT交换相关泛函的情况下，设计新的，准确的泛函，将可靠性的领域扩展到更复杂和异国情调的化学制度，是国际上迫切的优先事项。非常准确的电子相关数据，需要这种发展的相关泛函用于DFT，需要在低和高密度制度。第一步是基于电子的束缚态行为开发新的泛函（这个学生奖学金与最近资助的EPSRC提案：EP/R 011265/1一致），但要将边界推向更复杂和奇异的化学体系，我们需要超越束缚态，探索准束缚系统和低维和高维系统。这就是本研究的目的。成功设计相关功能的影响将通过最终用户应用程序来实现。DFT已经影响到科学和技术领域的惊人广度。这里的目标是通过设计在低密度、远离平衡和低维结构下精确的泛函来扩大范围。技术和科学进步是基础科学的基础;这项研究将涉及开发新的理论思想和有效的代码，并将产生高精度的基准电子相关数据和新的相关函数，能够准确地模拟重要的化学，物理和生物现象，例如在不断增长的技术世界中使用的低维材料（例如2D量子点）。

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. The correlated motion of electrons is fundamental to the accurate modelling of many processes, including any process which involves the interaction of electrons, for example the very core of chemistry: chemical bonding. The electron correlation data this project will afford will provide a benchmark for the theoretical chemistry community for assessing new method developments, in addition to being used for the design of new correlation functionals for use in DFT. DFT 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 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. Extremely accurate electron correlation data, required for this development of correlation functionals for use in DFT, is required at both the low- and the high-density regime. The first step is to develop new functionals based on bound state behaviour of electrons (and this studentship is aligned with a recently funded EPSRC proposal: EP/R011265/1) 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 this studentship. The impact of the successful design of a correlation functional will be delivered through the end-user applications. Already DFT impacts on a staggering breadth of areas across science and technology. The goal here is to broaden the scope by designing a functional to be accurate at low density, away from equilibrium, and for low dimensional structures. Technological and scientific advances are underpinned by fundamental science; this research will involve the development of novel theoretical ideas and efficient codes and will result in high-accuracy benchmark electron correlation data and a new correlation functional, capable of accurately modelling important chemical, physical and biological phenomena, such as low-dimensional materials utilised in the growing world of technology (e.g. 2D quantum dots).