Search for a density-based alternative quantum mechanics of many-electron systems

Abstract

There are three reasons for seeking an alternative density-based quantum mechanics of many-electron systems, incorporating both interpretive and basic quantum mechanical aspects: (i) failure of popularad hoc chemical concepts underab initio scrutiny; (ii) failure ofab initio calculations to provide simple concepts; and (iii) highly attractive concepts and pictures generated by the electron density in three-dimensional space. At present the three interlinked pillars for such a density mechanics (in contrast to wave mechanics) are: (a) density functional theory; (b) quantum fluid dynamics; and (c) property densities in three-dimensional space. This article describes several studies dealing with these aspects. Although a density mechanics may well be an impossible ideal to realize, the search for it is indeed rejuvenating the whole of quantum chemistry.