论文标题
与YAMBO代码的从头静脉二色性：超越独立粒子近似
Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation
论文作者
论文摘要
圆二色性（CD）光谱是一种用于表征手性分子的有用技术。它比对分子构象的总吸收更敏感，并且通常用于识别对映异构体。我们在此处介绍了在时间依赖（TD）B3LYP近似C-Glyphe的吸收和CD光谱，这是一个含有芳族基团的环二肽。将局部基础定型（ORCA和MOLGW）代码的结果仔细地与我们在使用平面波基集的Yambo代码中开发的新型TD-B3LYP实现进行了比较。
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.
