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

Published: 10 July 2020| Version 1 | DOI: 10.17632/6mw5gdwfkt.1
Contributors:
Sacha Schiffmann,
Livio Filippin,
Daniel Baye,
Michel Godefroid

Description

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.

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