Development and Applications of Methods for Large-Scale Quantum Chemical Calculations

在这项研究中，计算化学的方法正在化学系的理论和计算化学计划中得到扩展和改进，以便使它们更适用于非常大的分子系统，包括表面和其他主体形式的物质。以电子密度泛函理论为模板的新方法正在被开发。应用包括模拟金属原子在石墨表面的化学吸附，解释扫描隧道显微镜(STM)图像，以及研究金刚石的外延生长。这项工作还涉及到超级计算机的大面积(全球)联网。正在开发新的数学和计算模型，以允许计算非常分子体系的性质，包括金属原子与石墨表面的键合和金刚石晶体的生长。这项工作的一个重要方面是它使用了大面积(全球)超级计算机网络。

The methods of computational chemistry are being expanded and improved in this study in the Theoretical and Computational Chemistry Program in the Division of Chemistry in order to permit their greater applicability to very large molecular systems including surfaces and other bulk forms of matter. New methods patterned after electron density functional theory are being developed. Applications include the modeling of chemisorption of metal atoms to graphite surfaces, the interpretation of scanning tunneling microscopy (STM) images, and studies of the epitaxial growth of diamond. The work also involves the large-area (global) networking of supercomputers. %%% New mathematical and computational models are being developed to permit the calculation of the properties of very molecular systems including the bonding of metal atoms to graphite surfaces and the growth of diamond crystals. An important aspect of this work is its use of large-area (global) networking of supercomputers.