Density-matrix based embedded mean-field theory:theory and application

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：ji5214

【摘要】

：

【作者】

：

K.Miyamoto J.Lee M.E.Fornace T.F.Miller Ⅲ F.R.Manby

【机构】

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Centre for Computational Chemistry,School of Chemistry,University of Bristol,Bristol,BS8 1TS,UK

【出处】

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

【发表日期】

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2015年5期

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A large amount of effort has been made all over the world in the development of embedding theories,including QM/MM [1],ONIOM [2],and quantum embedding theories [3],for the realization of large scale and accurate electronic structure calculations;and some of these methods have already become indispensable tools for the investigation of complex systems,e.g.,condensed matter,biological systems,and interface reactions.

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Density-matrix based embedded mean-field theory:theory and application

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