Local hybrid divide-and-coquer method for the computation of Medium and Large molecules

Guo Liang Song, Zhen Hua Li, Zhi Pan Liu, Xiao Ming Cao, Wenning Wang, Kang Nian Fan, Yaoming Xie, Henry F. Schaefer

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2049-2056
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume4
Issue number12
DOIs
StatePublished - Dec 9 2008

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