使用Yambo代码进行从头算圆二色性：超越独立粒子近似
Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation
AI总结：
本文在含时B3LYP近似下计算c-GlyPhe的吸收与圆二色性光谱，并将Yambo代码中基于平面波基组的新型实现与局域基组代码结果进行了比较。
摘要：
圆二色性（CD）光谱是表征手性分子的有用技术。它比总吸收对分子构象更敏感，通常用于鉴定对映异构体。我们在此展示了在含时（TD）B3LYP近似下，c-GlyPhe（一种含芳香基团的环二肽）的吸收和CD光谱。局域基组代码（Orca和MolGW）的结果与我们开发的Yambo代码中使用平面波基组的新型TD-B3LYP实现进行了仔细比较。
英文摘要：
Circular dichroism (CD) spectroscopy is a useful technique for characterizing chiral molecules. It is more sensitive than total absorption to molecule conformation, and it is routinely used to identify enantiomers. We present here absorption and CD spectra within the Time Dependent (TD) B3LYP approximation in c-GlyPhe, a cyclo-dipeptide containing an aromatic group. Results from codes in localized basis-set (Orca and MolGW) are carefully compared with the novel TD-B3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
