论文标题
浆果：分化Bloch波函数与DFT计算的代码
Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
论文作者
论文摘要
材料电子结构的密度功能计算是理论固态物理学中最常用的技术之一。这些计算检索单电子波函数及其特征力。浆果套件的程序可以通过在分析带中订购特征状态来扩大DFT的有用性，从而使互相空间中的波形分化。然后，它可以计算浆果连接和曲率以及第二个谐波产生电导率。浆果软件针对二维材料实施，并在HBN和INSE中进行了测试。在不久的将来，预计将添加更多的属性和功能。
Density functional calculations of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite of programs amplifies the usefulness of DFT by ordering the eigenstates in analytic bands, allowing the differentiation of the wavefunctions in reciprocal space. It can then calculate Berry connections and curvatures and the second harmonic generation conductivity. The berry software is implemented for two dimensional materials and was tested in hBN and InSe. In the near future, more properties and functionalities are expected to be added.
