Bridging scales in condensed matter, requires the treatment of a different number (and different kind) of degrees of freedom corresponding to each scale.Ideally the bridging of scales should occur as a process of zooming in and zooming out as illustrated by the figures below.
This means to put the system under a magnifying glass in order to understand the detailed atomistic structure and then zoom out to analyze the overall global (thermodynamic or structural) properties. The GC-AdResS method is the computational realization of the magnifying glass. From the physical point of view the method can be seen as an effective Grand Canonical simulation where the high resolution region is dynamically coupled to a large low resolution reservoir of molecules. From the numerical point of view the accuracy in the high resolution region can be systematically improved by imposing mathematically-derived conditions on the probability distribution.
H.Wang, C.Schuette and L.Delle Site:
Journal of Chemical Theory & Computation, 8, 2878 (2012)
H.Wang, C.Hartmann, C.Schuette and L.Delle Site:
Physical Review X 3, 011018 (2013).
A.Agarwal, H.Wang, C.Schuette and L.Delle Site:
Journal of Chemical Physics, 141, 034102 (2014).
A.Agarwal, J.Zhu, C.Hartmann, H.Wang and L.Delle Site:
New J. Phys. 17, 083042 (2015).
Applications of the original AdResS scheme
Quantum-Classical Adaptive Resolution Simulation