Authors Referees APS Members |
December 2007, to be published in Physical Review B1
Accelerating \textit{ab initio} calculation of phonon dispersion curves:
$Q$-point convergence
I present a scheme for describing the long-range interatomic force constants which is more accurate than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. The scheme is based on the inclusion of a {\bf q}-point grid which is denser in a restricted region around the center of the Brillouin zone than in the remaining parts, although the scheme is applicable to other regions. I have tested the validity of the procedure in the case of high-pressure bct and sh phases of bulk silicon. © 2008 The American Physical Society.
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