Hybrid topology-based computational approach for crystal structure prediction

Abstract

We propose a theoretical approach for the computational design of new crystal structures. Our approach is based on the analysis of the database(s) which contain(s) hypothetical nets and subsequent multi-scale computations at different levels of theory (from classical potentials to ab initio methods). To work with large databases, containing ~10^6 nets and to find physically adequate crystal structures, we use a set of computer programs: GavrogSystre and ToposPro to manipulate with network topologies and their geometrical relaxation, GULP and DFTB+ for preliminary structure relaxation, VASP and CRYSTAL for accurate ab initio calculations of the main physical properties. Additionally, we apply the CP2K code to check the dynamical stability of the structures at ambient conditions by performing molecular dynamics simulations. We demonstrate the advantages of the proposed approach when using it to predict a few previously unknown sp3 carbon allotropes. For our simulations we use state-of-art parallel computing facilities at the supercomputer of Samara Center for Theoretical Material Science and Supercomputer Center of Samara State Aerospace University.