First-principles simulations of organic compounds:: Solid CO2 under pressure

We present ab initio simulations of organic crystals carried out within Density Functional Theory using plane waves and norm-conserving pseudopotentials. Applications to the study of two crystalline phases of carbon dioxide under pressure are discussed and compared to recent experimental results. The use of gradient corrected exchange-correlation functionals is found to be important for a good description of intermolecular interactions. Copyright (C) 1998 Elsevier Science B.V.