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 (20)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Phonons and related properties of extended systems from density-functional perturbation theory
• Maximally-localized generalized Wannier functions for composite energy bands
• Electron-phonon interactions from first principles
• Kohn Anomalies and Electron-Phonon Interaction in Graphite
• Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
• Electron-phonon interactions and related physical properties of metals from linear-response theory
• O(N) methods in electronic structure calculations
• Fröhlich electron-phonon vertex from first principles
• Electron Transport and Hot Phonons in Carbon Nanotubes
• Phonon-assisted optical absorption in silicon from first principles
• Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
• Daubechies Wavelets for Linear Scaling Density Functional Theory
• Effect of the quantistic zero-point atomic motion on the opto-electronic properties of diamond and trans-polyacetylene
• The temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
• Verification of first-principles codes: comparison of total energies, phonon frequencies, electron-phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
• First-Principles Study of Electron Linewidths in Graphene
• Electron-electron and electron-phonon correlation effects on the finite temperature electronic and optical properties of zb-GaN
• ab inito local vibrational modes of light impurities in silicon

Cited by in corpus (7)

• Deep-learning density functional perturbation theory
• All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
• A coupled cluster framework for electrons and phonons
• Efficient Parallel Linear Scaling Method to get the Response Density Matrix in All-Electron Real-Space Density-Functional Perturbation Theory
• Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
• The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals
• Partitioning interatomic force constants for first-principles phonon calculations: Applications to NaCl, PbTiO${}_3$, monolayer CrI${}_3$, and twisted bilayer graphene