MagneticKP: A package for quickly constructing k⋅p models of magnetic and non-magnetic crystals

• Published in: Computer physics communications Vol. 290
• Main Authors: Zhang, Zeying, Yu, Zhi-Ming, Liu, Gui-Bin, Li, Zhenye, Yang, Shengyuan A., Yao, Yugui
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2023
• Subjects: [formula omitted] Hamiltonian; Magnetic space group; Mathematica; Null space; Python; Mathematica; Null space; k⋅p Hamiltonian; Magnetic space group; Python
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/j.cpc.2023.108784

We propose an efficient algorithm for constructing k⋅p effective Hamiltonians, which is much faster than previously proposed algorithms. This algorithm is implemented in MagneticKP package. The package applies to both single-valued (spinless) and double-valued (spinful) cases, and to both magnetic and nonmagnetic systems. By interfacing with SpaceGroupIrep or MSGCorep packages, it can directly output the k⋅p Hamiltonian around arbitrary momentum point and expanded to arbitrary order in k. Program title:MagneticKP CPC Library link to program files:https://doi.org/10.17632/pgnbjspy4f.1 Developer's repository link:https://github.com/zhangzeyingvv/MagneticKP Licensing provisions: GNU General Public Licence 3.0 Programming language: Two independent versions written in Mathematica and Python External routines/libraries:SpaceGroupIrep (Optional), MSGCorep (Optional) Nature of problem: Construct k⋅p Hamiltonian for arbitrary magnetic space group. Solution method: Linear algebra, iterative algorithm to solve common null space of operators.