Method to extract anharmonic force constants from first principles calculations

By Keivan Esfarjani, H. Stokes. 2008

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Heat Transfer in Thermoelectric Materials and Devices (2013, methodology): “After DFT calculations, one can either obtain the force constants from reciprocal space based on the density functional perturbation theory (DFPT) [122,123] or from real space by fitting the force-displacement data in a supercell with a polynomial potential [124,125].”
Transition metal oxides – Thermoelectric properties (2013, methodology): “Calculations of the thermal conductivity and phonon mean free path in TE TMOs using combined density functional theory (DFT) [105, 106] and molecular dynamics (MD) [107-109] simulations on the other hand are difficult and computationally costly because of the extremely complex crystal structure of a”
ShengBTE: A solver of the Boltzmann transport equation for phonons (2014, methodology): “A systematic supercell approach for simultaneously obtaining the second- and third-order IFCs was introduced by Esfarjani and Stokes in 2008 [13].”