MagneticKP: A package for quickly constructing k⋅p models of magnetic and non-magnetic crystals
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 a...
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| Veröffentlicht in: | Computer physics communications Jg. 290 |
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| Format: | Journal Article |
| Sprache: | Englisch |
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Elsevier B.V
01.09.2023
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| ISSN: | 0010-4655, 1879-2944 |
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| Abstract | 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. |
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| AbstractList | 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. |
| ArticleNumber | 108784 |
| Author | Li, Zhenye Liu, Gui-Bin Zhang, Zeying Yu, Zhi-Ming Yang, Shengyuan A. Yao, Yugui |
| Author_xml | – sequence: 1 givenname: Zeying orcidid: 0000-0002-7188-6676 surname: Zhang fullname: Zhang, Zeying organization: College of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, China – sequence: 2 givenname: Zhi-Ming surname: Yu fullname: Yu, Zhi-Ming email: zhiming_yu@bit.edu.cn organization: Centre for Quantum Physics, Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), School of Physics, Beijing Institute of Technology, Beijing, 100081, China – sequence: 3 givenname: Gui-Bin surname: Liu fullname: Liu, Gui-Bin organization: Centre for Quantum Physics, Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), School of Physics, Beijing Institute of Technology, Beijing, 100081, China – sequence: 4 givenname: Zhenye surname: Li fullname: Li, Zhenye organization: College of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, China – sequence: 5 givenname: Shengyuan A. surname: Yang fullname: Yang, Shengyuan A. email: shengyuan_yang@sutd.edu.sg organization: Research Laboratory for Quantum Materials, Singapore University of Technology and Design, Singapore 487372, Singapore – sequence: 6 givenname: Yugui surname: Yao fullname: Yao, Yugui organization: Centre for Quantum Physics, Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), School of Physics, Beijing Institute of Technology, Beijing, 100081, China |
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| Snippet | We propose an efficient algorithm for constructing k⋅p effective Hamiltonians, which is much faster than previously proposed algorithms. This algorithm is... |
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| SubjectTerms | [formula omitted] Hamiltonian Magnetic space group Mathematica Null space Python |
| Title | MagneticKP: A package for quickly constructing k⋅p models of magnetic and non-magnetic crystals |
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