Accelerating wavefunction in density functional theory embedding by truncating the active basis set

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

【摘要】

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Methods where an accurate wavefunction is embedded in a density functional theory model of the surrounding environment have recently been simplified through the

【作者】

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S.J.Bennie Martina Stella Thomas F.Miller Ⅲ Frederick R.Manby

【机构】

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CentreforComputationalChemistry,SchoolofChemistry,UniversityofBristol,BristolBS81TS,UKDivisionofChem

【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6期

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Methods where an accurate wavefunction is embedded in a density functional theory model of the surrounding environment have recently been simplified through the use of a projection operator to ensure orthogonality of orbital subspaces [1].

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Accelerating wavefunction in density functional theory embedding by truncating the active basis set

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