Multiscale, Multiparadigm Modeling for Nanosystems Characterization and Design

In principle, knowing a system’s atomic structure and composition, and the conditions to which it is subjected, conveys all the information needed to understand its static and dynamic properties. Conversely, the ability to physically control and engineer such properties is thus a matter of having complete control of structure and composition at the scale of atoms. Caltech’s Richard Feynman envisioned this in his famous American Physical Society (APS) talk in 1959 [1]. Currently, we do not have arbitrarily large-scale 3D atom-by-atom control from the bottom-up. What we have is low-resolution chemistry provided by the thermodynamics and kinetics of reactions and the limited manipulation of atoms on surfaces using atomic force microscopy. Ultimately, we aspire to the level of atomistic control that nature has attained [2-5].