Abstract Active matter, responsive (“smart”) materials and materials under time-dependent
load are systems out of thermal equilibrium. To construct coarse-grained models for such …

To investigate the impact of non-linear interactions on dynamic coarse graining, we study a
simplified model system featuring a tracer particle in a complex environment. Using a …

Bottom-up coarse-graining methods provide systematic tools for creating simplified models
of molecular systems. However, coarse-grained (CG) models produced with such methods …

Molecular dynamics simulations provide theoretical insight into the microscopic behavior of
condensed-phase materials and, as a predictive tool, enable computational design of new …

The aim of molecular coarse-graining approaches is to recover relevant physical properties
of the molecular system via a lower-resolution model that can be more efficiently simulated …

The Mori-Zwanzig formalism for coarse-graining a complex dynamical system typically
introduces memory effects. The Markovian assumption of delta-correlated fluctuating forces …

The ability to generate accurate coarse-grained models from reference fully atomic (or
otherwise “first-principles”) ones has become an important component in modeling the …

We present a real-space formulation for coarse-graining Kohn–Sham Density Functional
Theory that significantly speeds up the analysis of material defects without appreciable loss …

We propose a data-driven, coarse-graining formulation in the context of equilibrium
statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse …

In this paper we revisit the derivation of equations of motion for coarse-grained (CG)
particles from the microscopic Hamiltonian dynamics of the underlying atomistic system in …