The question of the reduction of chemistry to quantum mechanics has been inextricably linked with the development of the philosophy of chemistry since the field began to develop in the early 1990s. In the present chapter I would like to describe how my own views on the subject have developed over a period of roughly 30 years. A good place to begin might be the frequently cited reductionist dictum that was penned in 1929 by Paul Dirac, one of the founders of quantum mechanics. . . . The underlying laws necessary for the mathematical theory of a larger part of physics and the whole of chemistry are thus completely known, and the difficulty is only that exact applications of these laws lead to equations, which are too complicated to be soluble. (Dirac 1929) . . . These days most chemists would probably comment that Dirac had things backward. It is clear that nothing like “the whole of chemistry” has been mathematically understood. At the same time most would argue that the approximate solutions that are afforded by modern computers are so good as to overcome the fact that one cannot obtain exact or analytical solutions to the Schrödinger equation for many-electron systems. Be that as it may, Dirac’s famous quotation, coming from one of the creators of quantum mechanics, has convinced many people that chemistry has been more or less completely reduced to quantum mechanics. Another quotation of this sort (and one using more metaphorical language) comes from Walter Heitler who together with Fritz London was the first to give a quantum mechanical description of the chemical bond. . . . Let us assume for the moment that the two atomic systems ↑↑↑↑ . . . and ↓↓↓↓ . . . are always attracted in a homopolar manner. We can, then, eat Chemistry with a spoon. (Heitler 1927) . . . Philosophers of science eventually caught up with this climate of reductionism and chose to illustrate their views with the relationship with chemistry and quantum mechanics.
Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening