Research summary
Powerful computer simulations are routinely used in chemical industries, such as the pharmaceutical and agricultural sectors, to design, elucidate and economize expensive laboratory experiments. However, computational chemistry simulations of chemical processes are based on the fundamental laws of quantum mechanics. As molecular systems become larger and more interesting, the quantum correlations between the electrons and atoms become so large that it is impossible to simulate them accurately.
Dr. Stijn De Baerdemacker, Canada Research Chair in Theoretical Chemistry, is designing new electronic structure techniques that will allow for more accurate simulations of larger molecular systems. He and his research team hope their findings will advance quantum computing for computational chemistry applications. Ultimately, their research could benefit chemical industries and the health care sector and advance environmental solutions such as green energy storage.