Quantum Unfolding: A program for unfolding electronic energy bands of materials

Published: 1 January 2015| Version 1 | DOI: 10.17632/3jwvmvmwpp.1
Fawei Zheng, Ping Zhang, Wenhui Duan


Abstract We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions from Wannier90. Due to the wide application of Wannier90 package and the possibility of focusing only on the most important energy bands, the present code works very conveniently. Title of program: Quantum Unfolding Catalogue Id: AEVF_v1_0 Nature of problem The Brillouin zone of a supercell is smaller than that of a primary cell. It makes the supercell energy bands more crowded. The crowded energy bands are outright difficult, if not impossible, to be compared with experimental results directly. Besides, the intra-supercell translation symmetries are hidden in the supercell band structure calculations. In order to compare with experiments and catch the hidden symmetries, we have to unfold the supercell energy bands into the corresponding primary-ce ... Versions of this program held in the CPC repository in Mendeley Data AEVF_v1_0; Quantum Unfolding; 10.1016/j.cpc.2014.12.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics