Progresses Towards the Advanced Computational Chemistry of Increasingly Complex Systems

Abstract

At the dawn of a new millennium, the perspectives offered by computational chemistry are reviewed with a strong emphasis placed on methodological developments and prospective applications of quantum chemistry. In particular, current progress in both density functional theory and linear scaling algorithms is such that accurate and realistic modeling of increasingly complex systems comprising, e.g. 103–104 atoms and up to 105 basis functions will be within the reach of standard computers in a couple of years.

Keywords

• Computational chemistry
• Cost
• Density functional theory