A new methodology for the extraction of anharmonic force constants from first principles density functional calculations

2007/10/30 by Keivan Esfarjani, Harold T. Stokes, Esfarjani, Keivan +1
Chemistry · Materials Science · Physics and Astronomy · #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #Force Microscopy Techniques and Applications #Materials Science (cond-mat.mtrl-sci) #Thermal and Kinetic Analysis #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.0710.5575

arxiv created 2007/10/30 · openalex publication_date 2007/10/30 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as anharmonic FCs up to any neighbor shell. Symmetries of the FCs as well as those of the lattice are used to reduce the number of parameters to be calculated. Results are illustrated for the case of Lennard-Jones potential where forces are exact and FCs can be calculated analytically, and Si in the diamond structure. The latter are compared to previously calculated harmonic FCs.

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