Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling

Abstract

Fundamental knowledge gaps are endemic in our understanding of how emergent properties of soft materials are linked to the quantum mechanical (QM) world. The limitations of current QM modeling paradigms inhibit the understanding and design of classes of soft materials for which QM phenomenology is critical. At its root, these limitations derive from the seemingly innocuous premise of requiring all atomic positions to solve the molecular Schrödinger equation, which necessitates supercomputing resources to incorporate even simple QM phenomenology into small (∼nm) systems of soft materials. Here, we review emerging efforts to overcome these challenges through the development of electronic prediction models that operate at the coarse-grained resolution. We motivate the origins of this new computational paradigm, denoted electronic coarse-graining (ECG), discuss its relationship to existing molecular modeling frameworks, and describe recent successes of ECG and related models for soft materials. Importantly, we highlight the classes of soft materials where ECG models can be potentially transformative.