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We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the k-projection method, which projects the wavefunction of the supercell onto the 𝑘-points in the Brillouin zone of the artificial primitive cell. It allows for obtaining an effective “local'' band structure by performing partial integration over the k-projected wavefunctions, e.g., the unfolded band structure with layer-projection for interfaces and the weighted band structure in the vacuum for slabs. The layer k-projection is accelerated by a scheme that combines the Fast Fourier Transform (FFT) and the inverse FFT algorithms. It is now interfaced with several first-principles codes based on plane waves such as VASP, Quantum Espresso, and ABINIT. In addition, it also has interfaces with ABACUS, a first-principles simulation package based on numerical atomic basis sets, and PHONOPY, a program for phonon calculations.more » « lessFree, publicly-accessible full text available July 1, 2026
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Chen, Qi; Lønborg, Christian; Chen, Feng; Gonsior, Michael; Li, Yunyun; Cai, Ruanhong; He, Chen; Chen, Jiaxin; Wang, Yu; Shi, Quan; et al (, Limnology and Oceanography)
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Chen, Jiaxin; Akono, Ange-Therese (, Journal of Materials Science)null (Ed.)
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