Molecular dynamics deals with the motion of and the reaction between atoms and molecules. The fundamental theory for the description of essentially all aspects of the area has been known and defined through the non-relativistic Schrdinger equation since 1926. The “only” problem, therefore, is the solution of this fundamental equation. Unfortunately, this solution is not straightforward and, as early as 1929, prompted the following remark by Dirac (1929). . . 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 application of these laws leads to equations much too complicated to be soluble. . . . Dirac could, for that matter, have added the area of molecular biochemistry. But here the systems become even bigger and therefore the above statement is even more correct. What neither Dirac nor anybody else at that time could foresee was the invention of the computer. With that, a whole new area, namely that of computational chemistry, was created. The recent five-volume work Encyclopedia of Computational Chemistry (1998[1]), with several hundred entries, bears witness to the tremendous evolution in this particular area over the last fifty years or so. The success of computational chemistry has to do not only with computers and the increase in computational speed but also with the development of new methods. Here again it should be emphasized that the availability of computers makes the construction of approximate methods a very rich and diverse field with many possibilities. Thus, this combination of computer power and the invention of theoretical and computational methods has changed the pessimistic point of view into an optimistic one. To quote Clementi (1972), “We can calculate everything.” Although this statement, at least in 1972, was somewhat optimistic, development since then has shown that the attitude should be quite optimistic. The purpose of approximate methods should be, and always is, to try to circumvent the bad scaling relations of quantum mechanics.
GALILEO GALILEI´S THESIS EXPANDED
