Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections

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• 作者：Zilvinas Rinkevicius ; Olav Vahtras ; Hans Å ; gren
• 关键词：TDDFT ; Partitioning techniques ; Projections ; Response theory ; Open-shell systems
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2009
• 出版时间：30 November 2009
• 年：2009
• 卷：914
• 期：1-3
• 页码：50-59
• 全文大小：290 K

文摘

The formalism of time-dependent density functional theory and density functional response functions is reviewed from the perspective of partitioning techniques and projections, the hallmark of the school of quantum chemistry represented by P.O. Löwdin. Extension to open-shell density functional theory is described, reviewing some of its common problems. Sample calculations on hyper-Raleigh scattering in the diamagnetic and paramagnetic complexes of copper bound to (glycyl)glycine dipeptide are presented.