Quantum Chemistry

The research group of Gustavo Scuseria focuses on three interrelated aspects of modern ab initio computational quantum chemistry. The first of these areas concerns the development of new methods to solve the molecular Schrödinger equation for electronic structure calculations. Emphasis is currently placed on the coupled cluster method and density functional theory and combinations of them. New techniques to deal with excited states are also being investigated. The formulation of analytic energy gradients is another focal point of interest in Scuseria's research. Linear Scaling methods are being developed to address the challenge of accurate calculations on very large molecular systems.

The second area of interest concerns the development of state-of-the-art computational programs to implement the new theoretical methods. In order to exploit the hardware capabilities of modern massively parallel computers, special versions of new and existing codes need to be implemented.

Chemical applications are the third area of research. Theoretical calculations of equilibrium structures, dissociation energies, infrared and electronic spectra, and one-electron properties of molecular systems are part of everyday activity in his research Particular emphasis is currently placed on carbon nanotubes and fullerenes, with special interest in developing the chemistry of these novel materials in conjunction with Rice's initiative on Nanoscale Science and Technology and experimental groups in the Chemistry Department.