Simulating the World of Atoms, Molecules and Materials Using Quantum Mechanics

In 1929, following the formulation of quantum mechanics, physicist Paul Dirac remarked that the underlying physical laws necessary for a mathematical understanding of “the whole of chemistry” were now known. The difficulty, he said, was that the required equations were “much too complicated to be soluble.” Nearly 100 years later, the situation is now markedly different because of three factors: the invention of large-scale computing, the development of computational algorithms for quantum mechanics and a deeper understanding of the quantum mechanical behavior of matter.

In this lecture, Garnet Chan will first highlight how all these threads come together in the modern discipline of the computational quantum theory of matter. He will then describe how the emergence of quantum computers brings a new dimension to this story and summarize our current best understanding of the role such devices may yet play in simulating the world of atoms, molecules and materials.