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- W2026754753 abstract "The authors present a new method for performing first-principles frozen phonon calculations within the framework of density-functional theory and the adiabatic approximation. In the approach the super-cell Kohn-Sham Hamiltonian is diagonalised with sufficient accuracy to compute phonon properties in the harmonic approximation in a time which is independent of the super-cell size. This method dramatically improves the efficiency of the super-cell phonon technique and can be implemented rapidly by modifying an existing total energy program. The authors have applied this scheme to compute the properties of long-wavelength phonons in silicon in a plane-wave pseudopotential calculation. Results for phonon frequencies and the internal strain parameter are in good agreement with previously calculated and experimental values." @default.
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- W2026754753 date "1990-04-16" @default.
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- W2026754753 title "A new and efficient scheme for first-principles calculations of phonon spectra" @default.
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- W2026754753 doi "https://doi.org/10.1088/0953-8984/2/15/001" @default.
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