Methods and Applications of Electronic Structure Theory for Large Molecules

加州大学伯克利分校的Martin Head-Gordon得到了理论与计算化学项目的支持，致力于开发和应用大规模量子化学计算技术。他将以非正交基集的自变量来表述自洽场理论，以促进新的线性标度方法的发展。他还将开发使用极化原子轨道的自洽场方法，用于改进电子相关处理和更简单的物理解释。他将改进快速库仑相互作用计算方法。他将研究一氧化碳在金属表面与外加电场和电压的相互作用。需要新的理论方法来对材料和生物应用中感兴趣的更大的分子和簇的结构和能量学进行精确的计算。这里正在开发的技术将解决目前阻碍这种大规模计算的瓶颈。金属分子的应用代表了不仅需要新的理论见解的研究，而且正在开发的方法也提供了可以利用的优势。

Martin Head-Gordon of the U. California-Berkeley is supported by the Theoretical and Computational Chemistry Program to develop and apply techniques for large-scale quantum chemistry calculations. He will formulate self-consistent-field theory in terms of independent variables in nonorthogonal basis sets, to facilitate the development of new linear scaling methods. He will also develop self-consistent-field methods using polarized atomic orbitals, for improved electron correlation treatments and simpler physical interpretations. He will incorporate improvements into fast Coulomb interaction calculational methods. He will examine the interaction of carbon monoxide on metal surfaces with applied fields and voltages.New theoretical methods are needed to perform accurate calculations on the structures and energetics of ever larger molecules and clusters of interest to materials and biological applications. The techniques under development here will address bottlenecks currently preventing such large-scale calculations. The metal-molecule applications represent studies where not only is there a clear need for new theoretical insight, but also where the methods under development offer advantages that can be exploited.