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

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