Quantifying Intra- and Intermolecular Phenomena: Challenging yet Exciting Territory for Quantum Chemistry

Abstract

van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standard density functional approximations and deliver modern strategies to analyze and fine-tune the underlying physics of intra- and intermolecular interactions.

Keywords

• Density functional theory
• Energy decomposition schemes
• Non-covalent interactions