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Manuscript Title: Quantum Unfolding: A program for unfolding electronic energy bands of materials
Authors: Fawei Zheng, Ping Zhang, Wenhui Duan
Program title: Quantum Unfolding
Catalogue identifier: AEVF_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 189(2015)213
Programming language: Fortran 90.
Computer: Any computer architecture.
Operating system: Linux, Windows.
RAM: System dependent, from several MB to several GB
Keywords: Wannier function, energy band unfolding, translational symmetry, ARPES.
PACS: 71.15.-m, 71.20.-b, 73.22.-f, 79.60.-i.
Classification: 7.3.

External routines: Lapack FFTW3, QuantumEspresso.

Subprograms used:
Cat Id Title Reference
AEAK_v2_0 wannier90 CPC 185(2014)2309

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-cell Brillouin zone.

Solution method:
The electron wavefunction is reconstructed from Wannier functions and Hamiltonian parameters, which are produced by Wannier90 package. Then by using fast Fourier transformation (FFT), we get the Fourier components of the reconstructed wavefunction. The unfolding weight is calculated from the Fourier components, based on group theory and its special form for plane-wave basis.

Unusual features:
Simple and user-friendly input system. Great efficiency and high unfolding speed.

Running time:
System dependent, from a few minutes to several hours.