分子多体系统电子激发态的量化NTO分析
The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems
摘要：
我们发现，分子多体系统的电子跃迁的起源可以通过一个量化的自然跃迁轨道（QNTO）分析和电子激发的整个系统可以映射到一个标准的参考系轨道集。通过研究DNA分子、胸腺嘧啶和胸苷的电子跃迁起源，进一步说明了QNTO在分子体系上的应用。这种QNTO分析也使我们能够评估在时间依赖密度泛函响应理论中使用的各种泛函的性能。
英文摘要：
We show that the origin of electronic transitions of molecular many-body systems can be revealed by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total system can be mapped onto a standard orbitals set of a reference system. We further illustrate QNTO on molecular systems by studying the origin of electronic transitions of DNA moiety, thymine and thymidine. This QNTO analysis also allows us to assess the performance of various functionals used in time-dependent density functional response theory.
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