Calculation of band gaps in molecular crystals using hybrid functional theory

Hybrid functional theory is applied for calculation of band gaps in the molecular crystals anthracene, pentaerythritol (PE), pentaerythritol tetranitrate (PETN), and cyclotrimethylene trinitramine (RDX). The B3LYP hybrid functional is observed to produce band gap estimates in reasonable agreement with experiment for anthracene and RDX. This approach, which has been successfully used recently for other materials, is efficient and practical, which is especially important for these large molecular crystals.