New horizons for computational chemistry: Global simulation approach

In this report the authors explore the newly evolved concept of a global simulations. This is very similar to the emergence of a new concept which characterized the industrial revolution. There for the first time, complicated products were assembled using many successive single and generally simple steps: the assembly line approach. The global simulation concept is exemplified by carrying out a series of calculations on water. They show how one can investigate the many facets of water as a single molecule, a cluster of molecules, liquid, and solvent, by using only Planck constant, electronic charge, and masses of atomic nuclei as the raw materials. With faster supercomputers, they can even hope to go one step further to observe hydrodynamic phenomena, described classically by the set of hydrodynamic equations, of water by doing simulations at the molecular level