Molecular Theory Group at CSM

The Molecular Theory Group has a long and illustrious history. The origins of the group can be traced back to the period after World War II when theories and digital computers were making the charge density and wavefunctions of molecules and solids accessible. It was during this time that Mulliken (the father of Molecular Orbital methods) organized the first conferences on quantum chemistry, which were held in Paris and on Shelter Island. Under Kotani, in Japan, and in England under Lennard-Jones and Coulson, research groups were formed whose intention it was to link electronic structure of molecules to their properties. And in 1951 John C. Slater, who was then head of the Physics Department at MIT, founded the Solid-state and Molecular Theory Group.

This group published quarterly reports from 1951 through the early 1970s. These reports summarize the growth of a new field, and particularly relevant today, the first uses of density functional theory in the study of solids and molecules. Much of the impetus for Solid-state and Molecular Theory Group quarterly reports evaporated with the establishment of the International Journal of Quantum Chemistry in 1967.

Though Slater had moved to the University of Florida (where he served until his death in 1976 as a research professor in physics and chemistry) when I began my Ph. D. program at MIT in 1979, his influence on the Department of Materials Science and Engineering persisted. It was in this Department that Professor Keith Johnson, one of Slater's post docs at the University of Florida, taught. Whereas most of the quantum community was concerned with refining methods for more accurate calculations, Professor Johnson's research group, was concerned with using quantum mechanical methods as tools in the development of molecules and materials. This became, and remains, my principal research &mdash designing materials and molecules from first principles.

Upon moving to Colorado School of Mines in 1992, I reformed Slater's research group as the more compactly named Molecular Theory Group, though its mission remains true to the spirit of the original &mdash understanding the link between electronic structure and molecular and condensed phase properties. Enjoy exploring our web pages; and if you have any questions please get in touch. We will be happy to hear from you.

Mark Eberhart