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MagneticKP: A package for quickly constructing $\boldsymbol{k}\cdot\boldsymbol{p}$ models of magnetic and non-magnetic crystals

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arxiv 2205.05830 v1 pith:CCSNFRJM submitted 2022-05-12 cond-mat.mtrl-sci cond-mat.mes-hall

classification cond-mat.mtrl-scicond-mat.mes-hall
keywords boldsymbolcdotpackagealgorithmarbitrarymagneticmagnetickpalgorithms
verification ladder T0 review T1 audit T2 compute T3 formal
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abstract

We propose an efficient algorithm to construct $\boldsymbol{k}\cdot \boldsymbol{p}$ effective Hamiltonians, which is much faster than the previously proposed algorithms. This algorithm is implemented in MagneticKP package. The package applies to both single-valued (spinless) and double-valued (spinful) cases, and it works for both magnetic and nonmagnetic systems. By interfacing with SpaceGroupIrep or MSGCorep packages, it can directly output the $\boldsymbol{k}\cdot \boldsymbol{p}$ Hamiltonian around arbitrary momentum and expanded to arbitrary order in $k$.

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