Gender Male
Van der Waals (vdW) interactions are ubiquitous in nature, playing a major role in defining the structure, stability, and function for a wide variety of molecules and materials. VdW forces make the existence of molecular liquids and solids possible; they largely control protein-protein and drug-protein binding inside our bodies; they give geckos
the ability to "defy gravity" sticking to walls and ceilings. An accurate first-principles description of vdW interactions is extremely challenging, since the vdW dispersion energy arises from the correlated motion of electrons and must be described by many-electron quantum mechanics. Rapid increase in computer power and advances in modeling of vdW interactions have allowed to achieve "chemical accuracy" (1 kcal/mol) for binding between small organic molecules. However,the lack of accurate and efficient methods for large and complex systems hinders truly quantitative predictions of properties and functions of technologically relevant materials. The aim of our group is thus to construct a systematic hierarchy of efficient methods for the modeling of vdW interactions with high accuracy and capacity to predict new phenomena in advanced functional materials. Starting from quantum-mechanical first principles, we unify concepts from quantum chemistry, density-functional theory, and statistical mechanics. Our goal is to reach the elusive "chemical accuracy" and enable long time-scale molecular dynamics simulations with predictive power for large and complex systems with thousands of atoms.
