The role of computer technology in applied computational chemical-physics

Abstract

In this paper we would discuss the increasing role played by the past and upcoming silicon technology in solving real computational applications' cases in correlated scientific fields ranging from quantum chemistry, materials science, atomic and molecular physics and bio-chemistry. Although the wide range of computational applications of computer technology in this areas does not permit to have a full rationale of its present and future role, some basic features appear to be so clearly defined that an attempt to find common numerical behaviours become now feasible to be exploited. Several theoretical approaches have been developed in order to study the state of bound and unbound interactions among physical particles with the scope of having a feasible numerical path to the solution of the equations proposed. Apart from the evident scientific diversities among the cited computational fields, it is now becoming clear how they share common numerical devices, in terms of computer architectures, algorithms and low-level functions. This last fact, when coupled with the role of the numerical intensive technology provider who is committed to offer a computational solution to the needs of the scientific users on a common general-purpose computing platform, offers a unique way of analysis of the basic numeric requirements in this area. Some specific computational examples in classical and quantum mechanics of specific biochemistry and physics applications, will be reported in this paper and by the exposition of the basic elements of the theories involved, a discussion on the alternative to — and optimization of — the use of current parallel technologies will be opened. Whenever possible, a comparison between some numerical results obtained on general purpose mid-range parallel machines and forecasts from on silicon routines will be carried out in order to understand the viability of this solution to the (bio)chemical-physics computational community.