Density of States Guided M酶ller鈥揚lesset Perturbation Theory

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• 作者：Patrick J. Lestrange ; Bo Peng ; Feizhi Ding ; Gary W. Trucks ; Michael J. Frisch ; Xiaosong Li
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：May 13, 2014
• 年：2014
• 卷：10
• 期：5
• 页码：1910-1914
• 全文大小：339K
• 年卷期：v.10,no.5(May 13, 2014)
• ISSN：1549-9626

文摘

An integral formalism using a density-of-state framework has been developed for M酶ller鈥揚lesset perturbation theory. This method is designed to compute the correlation energy correction for large systems with high density of states, such as polymers and nanostructures. The framework has the potential to lower the computational cost of perturbation theory, and such perspectives are discussed in this paper. This method has been implemented for the second- and third-order perturbation theory. Applications of the new methods to test cases of conjugated molecules show very good accuracy and significant savings in computational cost.