Common menu bar links
Introduction
The Theory and Computation Program develops and applies theoretical approaches and computational tools to model quantum many-body structure, dynamics, and the resulting physical, chemical and functional properties of materials in gas and condensed phase. The Program works in close contact with experimental groups at SIMS, other NRC Institutes and major national and international facilities such as Canadian Light Source in Saskatoon (Saskatchewan), Advanced Laser Light Source in Varennes, Quebec, Oak Ridge National Laboratory, etc.
In the condensed phase, our research focuses on rationalizing functional properties of materials from first principles, on understanding the behavior of materials in extreme conditions such as high pressure and low or high temperature. One of the goals is the development of new methodologies for the control of molecular properties and their behavior and the study of nature of chemical bonding and structural stability in bulk, interface and surfaces. Specific research topics include studies of dense crystalline and amorphous materials, both theoretically and experimentally, studies of the dynamics and structures of hydrogen bonded solids, stability of new hydrogen storage materials, nano-machining of dielectric materials with femto-second laser pulses.
In the gas phase, we develop theoretical and computational methods and apply them in dynamics of molecules in excited states, and dynamics states of small molecules and those of biological interest. One general research direction is molecular dynamics for applications using femtosecond laser pulses for time-resolved nuclear dynamics, molecular imaging and photonics employing moderate to high laser intensities. Another major area of research is attosecond and strong laser field physics. This direction includes modeling of high harmonic generation, strong field ionization and photoelectron spectra, laser-induced electron diffraction, with the ultimate goal of understanding and measuring electronc structure and dynamics. The group develops novel ab initio techniques to enable the quantum description of couple electron and nuclear motion, as well as strong laser-field-driven electronic motion.
Projects
Chemical Phenomena in Excited States
Materials Design and Properties from First-Principles
Molecular Dynamics in Excited States
Theoretical Attosecond Science
