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Free keywords:
Condensed Matter, Materials Science, cond-mat.mtrl-sci
Abstract:
A real-space formalism for density-functional perturbation theory (DFPT) is
derived and applied for the computation of harmonic vibrational properties in
molecules and solids. The practical implementation using numeric atom-centered
orbitals as basis functions is demonstrated exemplarily for the all-electron
Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The
convergence of the calculations with respect to numerical parameters is
carefully investigated and a systematic comparison with finite-difference
approaches is performed both for finite (molecules) and extended (periodic)
systems. Finally, the scaling tests and scalability tests on massively parallel
computer systems demonstrate the computational efficiency.
