Lattice dynamics calculations based on density-functional perturbation theory in real space

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date

2017

Department

Department of Applied Physics

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Language

en

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Computer Physics Communications, Volume 215, pp. 26–46

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.

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| openaire: EC/H2020/676580/EU//NoMaD

Keywords

Atom-centered basis functions, Density-function theory, Density-functional perturbation theory, Lattice dynamics

Other note

DOI

10.1016/j.cpc.2017.02.001

Citation

Shang, H, Carbogno, C, Rinke, P & Scheffler, M 2017, 'Lattice dynamics calculations based on density-functional perturbation theory in real space', Computer Physics Communications, vol. 215, pp. 26–46. https://doi.org/10.1016/j.cpc.2017.02.001

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https://urn.fi/URN:NBN:fi:aalto-201705114104

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[article-cris] Perustieteiden korkeakoulu / SCI