The Middle Science: Traversing Scale In Complex Many-Body Systems

Abstract

A roadmap is developed that integrates simulation methodology and data science methods to target new theories that traverse the multiple length- and time-scale features of many-body phenomena.

The catalytic activity and adsorption in faujasite and ZSM-5 zeolites: the role of differential stabilization and charge delocalization

“…The junction type is related to the many-body expansion of FMO needed for an accurate description; many-body expansions in QM are a hot topic related to the cooperative interaction effects in chemistry. [57][58][59][60] Adsorption of small guest molecules has been studied, and the calculated adsorption energies are in agreement with experimental results, with a high correlation coefficient obtained for a series of molecules, demonstrating the good accuracy of a very fast QM method DFTB for studying adsorption in porous materials.…”

“…The junction type is related to the many-body expansion of FMO needed for an accurate description; many-body expansions in QM are a hot topic related to the cooperative interaction effects in chemistry. 57–60…”

libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

“…libwfa also affords the computation of ESPs of the electron, hole, and transition density, which allows to visualize different electrostatic interactions that contribute to the excitation energies. 11 Whereas visualization techniques are useful for a quick intuitive assignment of state character, it is often desirable to obtain a quantitative analysis for, for example, automation of large-scale calculations, 26,59 machine-learning applications, 60 or the detection of more subtle details. 32 The descriptors, available for this purpose, are shown on the left in Figure 1.…”

“…Whereas visualization techniques are useful for a quick intuitive assignment of state character, it is often desirable to obtain a quantitative analysis for, for example, automation of large‐scale calculations, 26,59 machine‐learning applications, 60 or the detection of more subtle details 32 . The descriptors, available for this purpose, are shown on the left in Figure 1.…”

Quantum-Mechanical Structure Optimization of Protein Crystals and Analysis of Interactions in Periodic Systems

“…Quantum-mechanical calculations are capable of handling the complex nature of solvent−protein interactions, which are cooperative (many-body) 47 in nature; that is, pairwise interactions are coupled, in particular, via the charge transfer, which is substantial in these polar systems, where polarization also affects the electrostatics.…”