title: Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules.
abstract: A local hybrid divide-and-conquer method (LHDC) which combines the high accuracy of sophisticated wave function theory (WFT) methods and the low cost of density functional theory (DFT) has been proposed for computational studies of medium and large molecules. In the method, a large system is divided into small subsystems for which the coefficients of the exchange functional in a hybrid functional are first optimized according to the energy calculated by an accurate WFT method. The hybrid coefficients are then used to evaluate the energy of the whole system. The method not only can reproduce the total energies of the chosen WFT method in good accuracy but also provides electronic structure information for the entire system.
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Center for Theoretical Chemical Physics, Fudan University, Shanghai 200433, China, and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602.
authors.forename: Guo-Liang
authors.initials: GL
authors.lastname: Song
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Center for Theoretical Chemical Physics, Fudan University, Shanghai 200433, China, and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602.
authors.forename: Zhen Hua
authors.initials: ZH
authors.lastname: Li
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Center for Theoretical Chemical Physics, Fudan University, Shanghai 200433, China, and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602.
authors.forename: Zhi-Pan
authors.initials: ZP
authors.lastname: Liu
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Center for Theoretical Chemical Physics, Fudan University, Shanghai 200433, China, and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602.
authors.forename: Xiao-Ming
authors.initials: XM
authors.lastname: Cao
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Center for Theoretical Chemical Physics, Fudan University, Shanghai 200433, China, and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602.
authors.forename: Wenning
authors.initials: W
authors.lastname: Wang
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Center for Theoretical Chemical Physics, Fudan University, Shanghai 200433, China, and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602.
authors.forename: Kang-Nian
authors.initials: KN
authors.lastname: Fan
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Center for Theoretical Chemical Physics, Fudan University, Shanghai 200433, China, and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602.
authors.forename: Yaoming
authors.initials: Y
authors.lastname: Xie
authors.affiliation: Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, and Center for Theoretical Chemical Physics, Fudan University, Shanghai 200433, China, and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602.
authors.forename: Henry F
authors.initials: HF
authors.lastname: Schaefer