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5. 基于非正交定域分子轨道的线性标度方法

基于非正交定域分子轨道的线性标度方法

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：calvin

【摘 要】

：

　　A linear scaling method based on non-orthogonal localized molecular orbitals(NOLMO)has been proposed.NOLMOs are the most localized representation of electro

【作 者】

：

Liang Peng Daoling Peng Feng Long Gu Weitao Yang 

【机 构】

：

KeyLaboratoryofTheoreticalChemistryofEnvironment,MinistryofEducationKeyLaboratoryofTheoreticalChemis

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年6期

【关键词】

：

NOLMO TDHF Linear scaling 

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　　A linear scaling method based on non-orthogonal localized molecular orbitals(NOLMO)has been proposed.NOLMOs are the most localized representation of electronic degrees of freedom.Thus methods based on the NOLMOs are the most ideal for linear scaling calculations for large systems.

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