POLALMM: A program to compute polarizabilities for nominal one-electron systems using the Lagrange-mesh method

We present a program to compute polarizabilities of nominal one-electron systems using the Lagrange-mesh method (LMM) (Baye, 2015), that was used by Filippin et al., (2018). A semiempirical-core-potential approach is implemented, ultimately solving a Dirac-like equation by diagonalizing the corresponding Hamiltonian matrix. In order to build the core potential, the core orbitals are obtained from independent calculations using the Grasp2018 package (Fischer et al., 2019). Therefore we provide an easy-to-use interface between the Grasp2018 package and the LMM complete finite basis, allowing to switch easily from one one-electron basis to the other.

本研究提出一种计算标称单电子系统极化率的程序，该程序采用拉格朗日网格法（LMM，Baye，2015）进行计算，此方法已被Filippin等（2018）所采用。程序中实现了半经验核势方法，通过对方程哈密顿矩阵进行对角化，最终求解类似于狄拉克方程的方程。为构建核势，通过Grasp2018包（Fischer等，2019）进行独立计算，从而获得核轨道。因此，我们提供了一个易于使用的界面，该界面介于Grasp2018包与LMM完整有限基之间，使用户能够轻松地在一种单电子基与另一种基之间进行切换。