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

Fawei Zheng; Ping Zhang; Wenhui Duan

doi:10.1016/j.cpc.2014.12.009

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

Fawei Zheng^*, Ping Zhang, Wenhui Duan

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

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.

Original language	English
Pages (from-to)	213-219
Number of pages	7
Journal	Computer Physics Communications
Volume	189
DOIs	https://doi.org/10.1016/j.cpc.2014.12.009
Publication status	Published - 1 Apr 2015
Externally published	Yes

Keywords

Energy bands unfolding
First-principle calculation

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10.1016/j.cpc.2014.12.009

Cite this

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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.",

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AU - Duan, Wenhui

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AB - 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.

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KW - First-principle calculation

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

Abstract

Keywords

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