Advances in first principles molecular calculations

该研究的主要目标是在量子化学中开发和应用新的计算方法，以帮助澄清有关过渡金属化合物复杂化学的长期问题。这些分子系统在化学、材料和生物学领域都很重要，到目前为止，它们在很大程度上无法得到精确的理论描述，需要新的计算工具来理解它们丰富的行为，并从第一原理预测它们的性质。Nooijen教授正在开发新的方法，可以准确地描述许多相互作用的磁性开壳层电子的化学性质，用于大型分子系统，并包括核在多个电子表面上移动的影响，所有这些都可能在过渡金属化学中很重要。为了创造未来的量子化学方法，正在开发软件工具，以推导进入理论的冗长方程，并随后产生在大规模并行计算机上有效运行的实际计算机代码。

The primary goal of the research is the development and application of new computational methods in quantum chemistry that can help clarify longstanding questions concerning the intricate chemistry of transition metal compounds. These molecular systems, which are important in a wide range of chemical, material, and biological contexts, have largely defied accurate theoretical descriptions up to now, and new computational tools are required to understand their rich behaviour, and to predict their properties from first principles. Professor Nooijen is developing new methods that can accurately describe the chemistry of many interacting magnetic open-shell electrons, for large molecular systems, and including the effects of nuclei moving on multiple electronic surfaces, all of which may be important in transition metal chemistry. To create the quantum chemistry methods of the future, software tools are being developed that derive the lengthy equations entering the theory, and which subsequently produce the actual computer codes that run effectively on large scale parallel computers.