Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods

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• 作者：Roman 艁azarski ; Asbj枚rn M. Burow ; Marek Sierka
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2015
• 出版时间：July 14, 2015
• 年：2015
• 卷：11
• 期：7
• 页码：3029-3041
• 全文大小：648K
• ISSN：1549-9626

文摘

An implementation of Kohn鈥揝ham density functional theory within the TURBOMOLE program package with Gaussian-type orbitals (GTO) as basis functions is reported that treats molecular and periodic systems of any dimensionality on an equal footing. Its key component is a combination of density fitting/resolution of identity (DF) approximation and continuous fast multipole method (CFMM) applied for the electronic Coulomb term. This DF-CFMM scheme operates entirely in the direct space and partitions Coulomb interactions into far-field part evaluated using multipole expansions and near-field contribution calculated employing density fitting. Computational efficiency and favorable scaling behavior of our implementation approaching O(N) for the formation of Kohn鈥揝ham matrix is demonstrated for various molecular and periodic systems including three-dimensional models with unit cells containing up to 640 atoms and 19072 GTO basis functions.