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5. Assessment of the density fitting accelerated LCAO method for periodic systems

Assessment of the density fitting accelerated LCAO method for periodic systems

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：1010

【摘 要】

：

Our LCAO density functional method(DFT)for molecular and periodic systems was augmented by a wave vector sampling.In order to assess consistency and numerical a

【作 者】

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Asbj(o)rn M.Burow Roman Lazarski Marek Sierka 

【机 构】

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ChairofTheoreticalChemistry,DepartmentofChemistry,UniversityofMunich(LMU),Butenandtstrasse7,D-81377,

【出 处】

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The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年6期

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论文部分内容阅读

Our LCAO density functional method(DFT)for molecular and periodic systems was augmented by a wave vector sampling.In order to assess consistency and numerical accuracy of the method in the periodic case,calculations on unit cells and supercells were performed and compared for the Gamma point and several k-point meshes.

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