ESHS/HSS Annual Meeting

“A Shortcut That Can Drive You Mad”: Density Functional Theory in Computational Chemistry in the 1990s

• In Event: Histories of Chemistry

English Abstract

For more than sixty years, modeling in computational chemistry was based on the Hartree-Fock method. This method was developed over time and despite its weaknesses, through a long process of improvements and gaining credibility within the quantum chemical community, it was the cornerstone of the establishment of quantum chemical models in the wider chemical community, which was completed by the mid-1980s. However, just a few years later, Density Functional Theory challenged the Hartree-Fock method as the base of modeling molecules in computational quantum chemistry. Coming from a theory that had been developed since 1965 by the physicists Walther Kohn and Lu Jeu Sham, it could achieve better accuracy with less computational resources, bringing a new "revolution" to computational chemistry that could now have applications in larger chemical systems. In my talk it will be explained that this development was based on achievements made in the previous years, namely computational methods no matter the model used where thought to be legitimate tools of chemical investigation. Additionaly a discussion about whether the new methods are based on theory or have a semi-empirical character. Finally, it will be explained that the dialectical relationship between chemistry and physics led a physicist, such as Walther Kohn, who had minimal knowledge of chemistry, to receive the Nobel Prize in Chemistry in 1998 for the DFT method.

Author

• STYLIANOS KAMPOURIDIS, National and Kapodistrian University of Athens