Browsing by Published at "Computer Physics Communications"

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    • IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures 

      Iraola, Mikel; Mañes, Juan Luis; Bradlyn, Barry; Horton, Matthew K.; Neupert, Titus; García Vergniory, Maia; Tsirkin, Stepan S. (Elsevier, 2021)
      We present IrRep – a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. As input it receives bandstructures ...