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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_0Distribution 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. |

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