Density functional theory study of solid benzene

Abstract

Density Functional Theory (DFT) is a quantum ab initio technique that finds use in electronic calculations of crystal structures. Wien2k, a DFT software package, was successfully installed on the University of Malta supercomputing cluster, to allow for calculations of fairly complex crystals requiring significant amounts of computation. The installation was validated using simple structures, titanium carbide and silicon. Subsequently, sensitivity analyses of these structures were performed in an effort to compare potentials and mesh resolutions. DFT was applied to Solid benzene, which has been studied for nearly a century. During this time a number of different phases of this compound have been confirmed and others suggested. Despite the amount of work on this compound, limited work was found dealing with its crystal volumes and band structures using a DFT approach. Although Wien2k is designed for parallel processing, only limited parallelization was achieved. However this was sufficient to perform crystal volume optimization of all seven phases of solid benzene in reasonable time. This was followed by a sensitivity analysis of the first phase of benzene, since there is an abundance of experimental data on this phase with which results could be corroborated.