The Development of Computational Chemistry in Germany

Institut fiir Physikalische und Theoretische Chemie, Universitdt Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany 

Computational chemistry was able to develop thanks to two major advances first was the understanding and formulation of a mathematical description of the microscopic behavior of matter, and second was the technical development of computers much more powerful than mechanical desk calculators. A large part of the foundation of the mathematical theory was laid by the physics community in Europe in the 1920s. The University of Gottingen in Germany became a center of the new quantum mechanics. 

skepticism remained as to the general power of quantum mechanics applied to complex chemical systems. The situation around 1930 is described by the well-known dictum of Paul Dirac (the Nobel Prize winning physicist at Cambridge) 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 complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems without too much computation.  

What Dirac did not—and perhaps could not—foresee is the development of computers. The first programmable computer was designed by Konrad 

It is obvious that after World War II the groundwork was prepared so that computational chemistry could develop. This review will start with this period. Because the field of computational chemistry is based on developments in both computer technology and in theoretical methods, these areas and their interplay will be addressed. This essay considers progress in the various decades, although it is clear that such a chronological division has a feature of arbitrariness. 

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Sigrid D. Peyerimhoff, The Development of Computational Chemistry in Germany. 

S. D. Peyerimhoff, The Development of Computational Chemistry in Germany. In Reviews in Computational Chemistry, Vol. 18 K. B. Lipkowitz,... 

Peyerimhoff, S. D. 2002. The development of computational chemistry in Germany. Reviews in... 

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