Linear Scaling Electronic Structure Methods & Applications

线性缩放电子结构方法

• 批准号: 9982156
• 负责人: Gustavo Scuseria
• 金额: $ 48.16万
• 依托单位: William Marsh Rice University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-03-01 至 2005-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9982156&HistoricalAwards=false
• 关键词: Linear; Scaling; Electronic; Structure; Methods

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.

莱斯大学的Gustavo Scuseria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。 他将实现（1）线性标度密度泛函方法非常大的分子，（2）交换相关泛函更高精度的计算，和（3）线性标度微扰和耦合团簇理论的原子轨道基础。 他将把这些技术应用于富勒烯和碳纳米管的实际相关问题的研究。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急剧缩放。 快速，线性标度的方法需要克服这个瓶颈，因为有大量的化学问题，涉及大分子需要高精度的预测键断裂，电子激发，结构和详细的反应能量。