Linear Scaling Electronic Structure Methods & Applications

William Marsh Rice University, Houston TX

Investigators

Abstract

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.