This book provides a vivid account of the early history of molecular
simulation, a new frontier for our understanding of matter that was
opened when the demands of theoretical physicists were met by the
availability of the modern computers.
Since their inception, electronic computers have enormously increased
their performance, thus making possible the unprecedented technological
revolution that characterizes our present times. This obvious
technological advancement has brought with it a silent scientific
revolution in the practice of theoretical physics. In particular, in the
physics of matter it has opened up a direct route from the microscopic
physical laws to observable phenomena. One can now study the time
evolution of systems composed of millions of molecules, and simulate the
behaviour of macroscopic materials and actually predict their
properties. Molecular simulation has provided a new theoretical and
conceptual tool that physicists could only dream of when the foundations
of statistical mechanics were laid.
Molecular simulation has undergone impressive development, both in the
size of the scientific community involved and in the range and scope of
its applications. It has become the ubiquitous workhorse for
investigating the nature of complex condensed matter systems in physics,
chemistry, materials and the life sciences. Yet these developments
remain largely unknown outside the inner circles of practitioners, and
they have so far never been described for a wider public. The main
objective of this book is therefore to offer a reasonably comprehensive
reconstruction of the early history of molecular simulation addressed to
an audience of both scientists and interested non-scientists, describing
the scientific and personal trajectories of the main protagonists and
discussing the deep conceptual innovations that their work produced.
