# Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

##### MPS-Authors

##### Locator

There are no locators available

##### Fulltext (public)

1610.03756.pdf

(Preprint), 3MB

##### Supplementary Material (public)

There is no public supplementary material available

##### 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: http://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.