Since the discovery of the Schrödinger equation in 1926 and the solution of the hydrogen molecule problem by Heitler and London in 1927, the nature of chemical bonding has been solved, at least in principle. Atoms interact with each other by combining their atomic wave functions into molecular wave functions, in the sense of quantum mechanical interference, i.e. constructive interference (bonding) and destructive interference (antibonding). The behavior of solids (i.e., infinitely large molecules) is completely analogous.
The concept of the wave function (in German: Wellenfunktion, as coined by Erwin Schrödinger) is all-important. Only by analyzing the wave function is it possible to fully elucidate the chemical bonding interactions, which is why the wave function is of fundamental importance. Even though in the 21st century quantum-mechanical calculations are carried out on the basis of density (for the purpose of acceleration), only the analysis of the wave function reveals all the information.
For extended quantum-mechanical calculations, which are usually carried out with so-called plane waves, the main difficulty lies in the transformation of the delocalized quantum-mechanical information into a local representation. Only then is a meaningful chemical analysis possible. Wellenfunktion GmbH has the most powerful algorithm that can project onto atoms and also molecular units.
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