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

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17 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	213-219
页数	7
期刊	Computer Physics Communications
卷	189
DOI	https://doi.org/10.1016/j.cpc.2014.12.009
出版状态	已出版 - 1 4月 2015
已对外发布	是

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title = "Quantum Unfolding: A program for unfolding electronic energy bands of materials",

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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N2 - 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.

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

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