Irvsp: To obtain irreducible representations of electronic states in the VASP
We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR)...
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| Vydané v: | Computer physics communications Ročník 261; s. 107760 |
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| Hlavní autori: | , , , |
| Médium: | Journal Article |
| Jazyk: | English |
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Elsevier B.V
01.04.2021
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| ISSN: | 0010-4655, 1879-2944, 1879-2944 |
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| Abstract | We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR), which are generated by the VASP package. This program computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the k-points in the three-dimensional Brillouin zone. It also works with spin–orbit coupling (SOC), i.e., for double groups. It is in particular useful to analyze energy bands, their connectivities, and band topology, after the establishment of the theory of topological quantum chemistry. Accordingly, the associated library – irrep_bcs.a – is developed, which can be easily linked to by other ab-initio packages. In addition, the program has been extended to orthogonal tight-binding (TB) Hamiltonians, e.g. electronic or phononic TB Hamiltonians. A sister program ir2tb is presented as well.
Program title: irvsp
CPC Library link to program files:https://doi.org/10.17632/y9ds5nnm2f.1
Licensing provisions: GNU Lesser General Public License
Programming language: Fortran 90/77
Nature of problem: Determining irreducible representations for all energy bands and all the k-points in 230 space groups. It is in particular useful to analyze energy bands, their connectivities, and band topology.
Solution method: By computing the traces of matrix presentations of space group operators for the eigen-wavefunctions at a certain k-point in a given space group, one can determine irreducible representations for them. |
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| AbstractList | We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR), which are generated by the VASP package. This program computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the k-points in the three-dimensional Brillouin zone. It also works with spin-orbit coupling (SOC), i.e., for double groups. It is in particular useful to analyze energy bands, their connectivities, and band topology, after the establishment of the theory of topological quantum chemistry. Accordingly, the associated library -irrep_bcs.a - is developed, which can be easily linked to by other ab-initio packages. In addition, the program has been extended to orthogonal tight-binding (TB) Hamiltonians, e.g. electronic or phononic TB Hamiltonians. A sister program is presented as well. Program summary Program title: irvsp CPC Library link to program files: http://doi.org/10.1763/y9ds5nnm2f.1 Licensing provisions: GNU Lesser General Public License Programming language: Fortran 90/77 Nature of problem: Determining irreducible representations for all energy bands and all the k-points in 230 space groups. It is in particular useful to analyze energy bands, their connectivities, and band topology. Solution method: By computing the traces of matrix presentations of space group operators for the eigen-wavefunctions at a certain k-point in a given space group, one can determine irreducible representations for them. We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR), which are generated by the VASP package. This program computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the k-points in the three-dimensional Brillouin zone. It also works with spin–orbit coupling (SOC), i.e., for double groups. It is in particular useful to analyze energy bands, their connectivities, and band topology, after the establishment of the theory of topological quantum chemistry. Accordingly, the associated library – irrep_bcs.a – is developed, which can be easily linked to by other ab-initio packages. In addition, the program has been extended to orthogonal tight-binding (TB) Hamiltonians, e.g. electronic or phononic TB Hamiltonians. A sister program ir2tb is presented as well. Program title: irvsp CPC Library link to program files:https://doi.org/10.17632/y9ds5nnm2f.1 Licensing provisions: GNU Lesser General Public License Programming language: Fortran 90/77 Nature of problem: Determining irreducible representations for all energy bands and all the k-points in 230 space groups. It is in particular useful to analyze energy bands, their connectivities, and band topology. Solution method: By computing the traces of matrix presentations of space group operators for the eigen-wavefunctions at a certain k-point in a given space group, one can determine irreducible representations for them. |
| ArticleNumber | 107760 |
| Author | Persson, Clas Wu, Quansheng Gao, Jiacheng Wang, Zhijun |
| Author_xml | – sequence: 1 givenname: Jiacheng surname: Gao fullname: Gao, Jiacheng organization: Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China – sequence: 2 givenname: Quansheng orcidid: 0000-0002-9154-4489 surname: Wu fullname: Wu, Quansheng organization: Institute of Physics, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland – sequence: 3 givenname: Clas orcidid: 0000-0002-9050-5445 surname: Persson fullname: Persson, Clas organization: Centre for Materials Science and Nanotechnology, Department of Physics, University of Oslo, P.O. Box 1048 Blindern, NO-0316 Oslo, Norway – sequence: 4 givenname: Zhijun orcidid: 0000-0003-2169-8068 surname: Wang fullname: Wang, Zhijun email: zjwang11@hotmail.com organization: Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
| BackLink | https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-291939$$DView record from Swedish Publication Index (Kungliga Tekniska Högskolan) |
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| Keywords | First-principles calculations Irreducible representations Tight-binding hamiltonian Nonsymmorphic space groups Topological materials Plane-wave basis |
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| Title | Irvsp: To obtain irreducible representations of electronic states in the VASP |
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