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.
@article{arxiv.1610.03756,
title = {Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space},
author = {Honghui Shang and Christian Carbogno and Patrick Rinke and Matthias Scheffler},
journal= {arXiv preprint arXiv:1610.03756},
year = {2017}
}