New Phonon

ABACUS and Its Interfaces for Phonon Calculations: Bridging DFT, Machine Learning, and Lattice Dynamics

Liang Sun1, Mohan Chen1

Presenting Author:

l.sun@pku.edu.cn

ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source density functional theory (DFT) software that supports both plane-wave and numerical atomic orbital bases, offering comprehensive capabilities including LDA, GGA, meta-GGA, hybrid functionals, and advanced features like DFT+U and van der Waals corrections. The platform provides robust infrastructure for integrating machine learning methods such as DeePKS and DP-GEN into materials simulations. For phonon calculations, ABACUS features seamless interfaces with key computational tools: (1) ASE (Atomic Simulation Environment) through its ase-abacus calculator for streamlined simulation workflows; (2) Phonopy for efficient calculation of phonon band structures, density of states, and thermal properties; (3) ShengBTE for processing force constants to determine lattice thermal conductivity via Boltzmann transport equation solutions; and (4) DeePMD-kit, which combines with ABACUS to enable large-scale phonon calculations using deep learning potentials, overcoming traditional DFT computational limitations while maintaining accuracy for phonon dispersion and thermal property simulations in complex materials. This integrated approach positions ABACUS as a versatile platform bridging ab initio DFT, machine learning, and lattice dynamics for next-generation materials modeling.