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

点击翻译按钮获取中文摘要

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.