Fractionally occupied 1dm analysis with constrained optimization algorithms

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

【摘要】

：

We dcVelopcd a ncw algorithm for Hartrec-Fock and Kohn-Sham density-functional theory(DFT)based on direct optimization of the energy as a functional of the one-

【作者】

：

Matthew Chan Toon Verstraelen Paul Ayers

【机构】

：

DepartmentofChemistryandChemicalBiology,McMasterUniversity,Hamilton,L8S4M1,CanadaCenterforMolecularM

【出处】

：

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

We dcVelopcd a ncw algorithm for Hartrec-Fock and Kohn-Sham density-functional theory(DFT)based on direct optimization of the energy as a functional of the one-electron reduced density matrix(1DM).

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Fractionally occupied 1dm analysis with constrained optimization algorithms

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