Laboratory for Quantum and Classical Simulation in Condensed Matter
at the Molecular Scale
Universidad de Buenos Aires
Welcome to our home page. We use computational methods based in quantum and classical mechanics to investigate the reactivity and the behavior of atoms, molecules, and materials. We work in close collaboration with groups devoted to experimental research in the Department of Chemistry and in other centers. They often find problems requiring an answer at the molecular level, which is sometimes very hard to sort out with tools other than computer simulation.
At the same time, one of our fundamental interests points to the development and optimization of the molecular simulation methods that we use. In particular, we combine density functional theory with continuum or hybrid quantum-classical schemes to represent the effect of complex environments on molecular or extended systems.