Linear Scaling Electronic Structure Methods & Applications

莱斯大学的古斯塔沃·斯库里亚得到了理论和计算化学项目的支持，继续开发和应用量子化学计算工具。他将实施(1)超大分子的线性标度密度泛函方法，(2)用于更高精度计算的交换关联泛函，以及(3)原子轨道基础上的线性标度微扰和耦合团簇理论。他将把这些技术应用于富勒烯和碳纳米管的实际问题的研究。电子结构方法是预测化学性质和解释实验现象的重要计算工具。直到最近，高精度的计算一直局限于小分子，因为计算与分子大小的比例很大。为了克服这一瓶颈，需要快速的线性标度方法，因为有大量涉及大分子的化学问题需要高精度的键断裂、电子激发、结构和详细的反应能量学预测。

Gustavo Scuseria of Rice University is supported by the Theoretical and Computational Chemistry Program to continue his development and application of quantum chemical computational tools. He will implement (1) linear-scaling density functional methods for very large molecules, (2) exchange-correlation functionals for higher-accuracy calculations, and (3) linear-scaling pertubation and coupled-cluster theories in the atomic orbital basis. He will apply these techniques to the study of fullerene and carbon nanotube problems of practical relevance.Electronic structure methods are important computational tools in the prediction of chemical properties and the interpretation of experimental phenomena. Until recently, highly accurate calculations have been limited to small molecules because of the steep scaling of the computation with molecular size. Fast, linear-scaling methods are needed to overcome this bottleneck, since there is an extensive number of chemical problems involving large molecules requiring high-accuracy predictions of bond-breaking, electronic excitation, structure, and detailed reaction energetics.