Computer Meets Theoretical Physics

This book fills a major gap in the popular science literature by providing a vivid account of how molecular simulation emerged from the dawn of computers and the consolidated foundations of statistical physics to become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences.

Digital electronic computers were first built in the 1940s and in the following half century the computing power has increased by some eighteen orders of magnitude, thus making possible the unprecedented technological revolution that characterizes our present times. Not as widespread, however, is the awareness that this obvious technological advancement has brought with it a silent scientific revolution in the very foundations of theoretical physics. With the concommitant advent of molecular dynamics (MD) there is now a direct route from the microscopic physical laws to observable phenomena and it has become possible to study the time evolution of systems composed of millions of molecules, and to simulate the behavior of macroscopic materials and to actually predict their properties. At the epistemological level, MD can thus be seen as a "phase transition" in the study of the physics of natural systems, providing a new theoretical and conceptual tool that theoretical physicists could only dream of before the 1950s.

Molecular dynamics has undergone in about sixty years a truly impressive development, both in the size of the scientific community involved, as evidenced by the exponential growth over time in the sheer number of scientific papers produced, and in the range and scope of its applications, from the pioneering phase confined to simple systems to its extension to quantum and mesoscopic phenomena. Yet these developments, among the most significant scientific advances of the last half century, remain largely unknown outside the inner circles of practitioners, and they never have been exposed to a more general public. The main objective of this book is therefore to offer a reasonably systematic and comprehensive reconstruction of the history of molecular dynamics addressed to the wide audience of non-scientists interested in science, bringing to the foreground the deep conceptual innovation that goes hand-in-hand with its developments, and, last but not least, describing the scientific and personal trajectories of the main protagonists.