Avoiding the Born-Oppenheimer separation between electrons and protonsexplicitly correlated wavefunc

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：nini126

【摘要】

：

Recent advances in the development of the nuclear-electronic orbital(NEO) approach will be presented.In this approach,selected nuclei are treated quantum mechan

【作者】

：

S.Hammes-Schiffer

【机构】

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DepartmentofChemistry,UniversityofIllinoisatUrbana-Champaign,UnitedStates

【出处】

：

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

【发表日期】

：

2015年6期

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Recent advances in the development of the nuclear-electronic orbital(NEO) approach will be presented.In this approach,selected nuclei are treated quantum mechanically on the same level as the electrons with molecular orbital or density functional techniques [1].

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