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Journal Article

Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space

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Shang,  Honghui
Theory, Fritz Haber Institute, Max Planck Society;

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Carbogno,  Christian
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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1610.03756.pdf
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Citation

Shang, H., Carbogno, C., Rinke, P., & Scheffler, M. (2016). Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space. Computer Physics Communications. Retrieved from http://arxiv.org/abs/1610.03756.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-BC6D-E
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.