7 Denser than Diamond: Ab initio Search for Superdense Carbon Allotropes

Conventional CSP task is to look for the structure with the lowest energy, i.e. to optimize energy at both global and local optimization level. If the target properties are set as the global fitness functions while structure relaxations are energy/enthalpy minimization, such hybrid optimization technique could effectively explore the landscape of properties for the given systems. Here we illustrated this function by the case of searching for superdense carbon allotropes. The method can also be used to optimize other properties as long as they can be readily computed within the current state of the art, provided that a crystal structure is known.