Density Functional Formalism as a Description of the Elastic Behavior of a Hard-Sphere Crystal

The density functional method of Jaric and Mohanty [Phys. Rev. B ´ 37, 4441 (1988)] for calculating the elastic moduli of crystalline solids is considered here from the perspective of some new findings. The very slow convergence of the reciprocal-lattice vector summations and presence of the three body term in the method’s computational scheme identified in [J. Chem. Phys. 118, 6594 (2003)] is confirmed and discussed. The sensitivity of the results to the scheme parameters, such as the width of the Gaussian density profiles and the Percus-Yevick approximation used for the direct correlation function is explored. The calculations are for a hard-sphere crystal but most conclusions can be applicable to model crystalline solids in general.

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Opracowanie rekordu ze środków MNiSW, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2024).