John Galbraith – Marist College
The Mathematics of Chemistry: Using Computers
to do my Dirty Work
There has always been an intimate relationship between chemistry and mathematics, leading P.A.M. Dirac to state in 1929 that, “the underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too difficult to be solvable.”
With the increasing speed and storage capacity of computers, these equations are now solvable albeit with varying degrees of approximation. This discussion will begin with a brief overview of the mathematics of quantum mechanics and the impossibility of an exact solution to the Schrodinger equation. The development of approximate solutions and the rise of computational chemistry will follow, ending with a description of the present capabilities and future directions in the field.This talk will be directed to a general audience. All chemical and mathematical concepts necessary to understand the main points will be developed from the ground level.
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