quantally with some degrees of freedom (while handling classically the others).
Then, the discussion is extended also to the usefulness of singling out the periodic
orbits of dynamical systems for rationalizing their reactive behavior (including the
categorization of transition state effects) and designing proper statistical treatments
for long living processes.
At this point, the road is paved for considering in chapter five systems of higher
complexity starting with the four and more atom ones and ending with those for
which the atomistic granularity is difficult to manage with sufficient accuracy. The
introduction of additional degrees of freedom, in fact, impacts on the structure and,
accordingly, on the formulation of the potential. For this reason, the definition
of the quantities to be computed, the computational techniques adopted and the
observables to be simulated are also reconsidered. The progress made in this
direction is strictly related to the evolution of compute platforms and the level of
concurrency and distribution achieved. This has led to a radical change of the
organization of molecular sciences toward service-oriented procedures, competitive
collaboration, data reuse, and openness.
Accordingly, the book is articulated as follows: in the first chapter, we deal with
the classical mechanics concepts and their application to the two-body problem; in
the second chapter, we deal with the corresponding (two body) quantum
mechanical concepts and treatments; in the third chapter, we move toward the
description polyelectronic and polyatomic systems, the calculations of related
eigenenergies, and the construction of potential energy surfaces connecting the
different arrangements of the molecular system; in the fourth chapter, we tackle the
problem of describing the atom–diatom reactive systems and properties and illustrate as well the different methods for rationalizing related mechanisms; in the fifth
chapter, we move toward more complex (up to many atoms and many molecules)
systems and focus on synergistic multiscale competitive collaboration in the context
of recent progress made in distributed computing. Eventually, particular importance
is also given to the present evolution toward Open Science by referring to a Horizon
2020 funding proposal for establishing a Molecular science European research
infrastructure.
Perugia, Italy
Antonio Laganà
Norman, USA
Gregory A. Parker
Preface
ix
Then, the discussion is extended also to the usefulness of singling out the periodic
orbits of dynamical systems for rationalizing their reactive behavior (including the
categorization of transition state effects) and designing proper statistical treatments
for long living processes.
At this point, the road is paved for considering in chapter five systems of higher
complexity starting with the four and more atom ones and ending with those for
which the atomistic granularity is difficult to manage with sufficient accuracy. The
introduction of additional degrees of freedom, in fact, impacts on the structure and,
accordingly, on the formulation of the potential. For this reason, the definition
of the quantities to be computed, the computational techniques adopted and the
observables to be simulated are also reconsidered. The progress made in this
direction is strictly related to the evolution of compute platforms and the level of
concurrency and distribution achieved. This has led to a radical change of the
organization of molecular sciences toward service-oriented procedures, competitive
collaboration, data reuse, and openness.
Accordingly, the book is articulated as follows: in the first chapter, we deal with
the classical mechanics concepts and their application to the two-body problem; in
the second chapter, we deal with the corresponding (two body) quantum
mechanical concepts and treatments; in the third chapter, we move toward the
description polyelectronic and polyatomic systems, the calculations of related
eigenenergies, and the construction of potential energy surfaces connecting the
different arrangements of the molecular system; in the fourth chapter, we tackle the
problem of describing the atom–diatom reactive systems and properties and illustrate as well the different methods for rationalizing related mechanisms; in the fifth
chapter, we move toward more complex (up to many atoms and many molecules)
systems and focus on synergistic multiscale competitive collaboration in the context
of recent progress made in distributed computing. Eventually, particular importance
is also given to the present evolution toward Open Science by referring to a Horizon
2020 funding proposal for establishing a Molecular science European research
infrastructure.
Perugia, Italy
Antonio Laganà
Norman, USA
Gregory A. Parker
Preface
ix