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

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.

References in corpus (4)

• Electron Transport and Hot Phonons in Carbon Nanotubes
• Phonon-assisted optical absorption in silicon from first principles
• The temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
• First-Principles Study of Electron Linewidths in Graphene