Chapter 5
Complex Reactive Applications: A Forward
Look to Open Science
This chapter focuses on the problem of more complex systems starting from those
made of few atoms (mainly four) to move toward those made of several atoms and/or
molecules. It starts from discussing the related formulation of the interactions for
increasingly complex systems and continues by defining the quantities to be computed, describing some of the associated computational techniques and selecting the
observables to simulate. Further considerations are made on the techniques used
to describe the dynamics of large systems. Finally, the impact of the evolution of
computer hardware and software on the progress of collaborative molecular science simulations is discussed. References to the open science and service-oriented
scenario in computational activities targeting areas of societal relevance are also
given.
5.1 Toward More Complex Systems
5.1.1 Full Range Ab Initio PESs for Many-Body Systems
In the previous chapters, we progressed from the description of analytical and computational approaches typical of simple model treatments of two-body problems (for
which we dealt with methods based on special functions and elementary programs)
to treatments aimed at handling complex molecular systems simulations dealing at
the same time with electronic structure and nuclei dynamics (for which we dealt with
large linear algebra and integrodifferential equation procedures). The progress made
in dealing with the mentioned problems has found fertile ground in the fact that in
the last 30 years, computer architectures have undergone a dramatic evolution from
© Springer International Publishing AG 2018
A. Laganà and G. A. Parker (eds.), Chemical Reactions, Theoretical Chemistry
and Computational Modelling, https://doi.org/10.1007/978-3-319-62356-6_5
151
Complex Reactive Applications: A Forward
Look to Open Science
This chapter focuses on the problem of more complex systems starting from those
made of few atoms (mainly four) to move toward those made of several atoms and/or
molecules. It starts from discussing the related formulation of the interactions for
increasingly complex systems and continues by defining the quantities to be computed, describing some of the associated computational techniques and selecting the
observables to simulate. Further considerations are made on the techniques used
to describe the dynamics of large systems. Finally, the impact of the evolution of
computer hardware and software on the progress of collaborative molecular science simulations is discussed. References to the open science and service-oriented
scenario in computational activities targeting areas of societal relevance are also
given.
5.1 Toward More Complex Systems
5.1.1 Full Range Ab Initio PESs for Many-Body Systems
In the previous chapters, we progressed from the description of analytical and computational approaches typical of simple model treatments of two-body problems (for
which we dealt with methods based on special functions and elementary programs)
to treatments aimed at handling complex molecular systems simulations dealing at
the same time with electronic structure and nuclei dynamics (for which we dealt with
large linear algebra and integrodifferential equation procedures). The progress made
in dealing with the mentioned problems has found fertile ground in the fact that in
the last 30 years, computer architectures have undergone a dramatic evolution from
© Springer International Publishing AG 2018
A. Laganà and G. A. Parker (eds.), Chemical Reactions, Theoretical Chemistry
and Computational Modelling, https://doi.org/10.1007/978-3-319-62356-6_5
151