Theory and Computation

Introduction

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, Advanced Photon Source, Argonne National Laboratory, etc.

In 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 or 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 amorphous materials, both theoretically and experimentally, studies of the dynamics and structures of hydrogen bonded solids, stability of new clathrate hydrate structures under extreme pressures, nano-machining of dielectric materials with femto-second laser pulses.

In gas phase, we develop theoretical and computational methods and apply them in molecular spectroscopy, from high-resolution ro-vibrational spectroscopy of small molecules to structure and dynamics of excited electronic states of biological molecules. Another area is molecular dynamics and its control using femtosecond laser pulses, from moderate to high intensities. Specific research topics include dynamic molecular imaging using intense femtosecond laser pulses, time-resolved molecular dynamics and its control with laser fields, femtosecond and high resolution molecular spectroscopy.