| Abstract Scope |
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is composed of three components. The electronic entropy is determined through the temporal average acquired from density functional theory MD simulations. The vibrational entropy, typically the predominant contributor to the total entropy, even within the liquid state, is evaluated by computing the phonon density of states via the velocity auto-correlation function. The most arduous component to quantify, the configurational entropy, is assessed by probability analysis of the local structural arrangement and atomic distribution. We illustrate, through various examples, that this method is both a versatile and valid technique for characterizing the thermodynamic states of both solids and liquids. Furthermore, this method is employed to expedite melting temperature calculations, demonstrating its practical utility in computational thermodynamics. |