Irvsp: to obtain irreducible representations of electronic states in the VASP

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.

21 pages, 10 figures, 6 tables; A free-access link to the published article (before Feb 28, 2021): https://authors.elsevier.com/a/1cNto2OIndhwz

References in corpus (36)

• Topological Insulators
• Topological insulators and superconductors
• Quantum Spin Hall Effect in Graphene
• Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• Maximally localized Wannier functions: Theory and applications
• Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
• WannierTools: An open-source software package for novel topological materials
• Discovery of a Three-dimensional Topological Dirac Semimetal, Na3Bi
• Quantum Spin Hall Effect
• Dirac semimetal and topological phase transitions in A3Bi (A=Na, K, Rb)
• Three Dimensional Dirac Semimetal and Quantum Transports in Cd3As2
• Higher-Order Topological Insulators
• Topological quantum chemistry
• Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class
• Topological Crystalline Insulators in the SnTe Material Class
• Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals
• The (High Quality) Topological Materials In The World
• Experimental realization of a topological crystalline insulator in SnTe
• Catalogue of Topological Electronic Materials
• Symmetry-based Indicators of Band Topology in the 230 Space Groups
• Towards ideal topological materials: Comprehensive database searches using symmetry indicators
• Hourglass Fermions
• Higher-order Topology of Axion Insulator EuIn${}_2$As${}_2$
• Quantitative mappings between symmetry and topology in solids
• Double crystallographic groups and their representations on the Bilbao Crystallographic Server
• Building Blocks of Topological Quantum Chemistry: Elementary Band Representations
• Wallpaper Fermions and the Nonsymmorphic Dirac Insulator
• Topology of Disconnected Elementary Band Representations
• Graph Theory Data for Topological Quantum Chemistry
• Topological phases in the TaSe3 compound
• Topological Electronic States in HfRuP Family Superconductors
• Fermions and bosons in nonsymmorphic PdSb2 with sixfold degeneracy
• Heart and diamond Fermi arcs in Pd and Pt oxide topological Dirac semimetals

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