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The requirement for large-scale global simulations of plasma is an ongoing challenge in both space and laboratory plasma physics. Any simulation based on a fluid model inherently requires a closure relation for the high order plasma…
How to steer a given joint state probability density function to another over finite horizon subject to a controlled stochastic dynamics with hard state (sample path) constraints? In applications, state constraints may encode safety…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…
We propose a method to study quantitatively the glass transition in a system of interacting particles. In spite of the absence of any quenched disorder, we introduce a replicated version of the hypernetted chain equations. The solution of…
We prove convergence of the multi-body correlation function as a power series in the density. We work in the context of the cluster expansion in the canonical ensemble and we obtain bounds uniform in the volume and the number of particles.…
Our understanding of supercooled liquids and glasses has lagged significantly behind that of simple liquids and crystalline solids. This is in part due to the many possibly relevant degrees of freedom that are present due to the disorder…
By adopting a perspective informed by contemporary liquid state theory, we consider how to train an artificial neural network potential to describe inhomogeneous, disordered systems. We find that neural network potentials based on local…
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…
This work uses the Mori-Zwanzig (M-Z) formalism, a concept originating from non-equilibrium statistical mechanics, as a basis for the development of coarse-grained models of turbulence. The mechanics of the generalized Langevin equation…
We introduce a new measure of the structure of a liquid which is the softness of the mean-field potential developed by us earlier. We find that this softness is sensitive to small changes in the structure. We then study its correlation with…
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…
Active systems, which are driven out of equilibrium by local non-conservative forces, exhibit unique behaviors and structures with potential utility for the design of novel materials. An important and difficult challenge along the path…
The large amounts of data from molecular biology and neuroscience have lead to a renewed interest in the inverse Ising problem: how to reconstruct parameters of the Ising model (couplings between spins and external fields) from a number of…
The solution of the Ornstein-Zernike equation with various closure approximations is studied. This problem is rewritten as an integral equation that can be solved iteratively on a grid. The convergence of the fixed point iterations is…
The equilibrium phase behavior of microphase-forming systems is notoriously difficult to obtain because of the extended metastability of their modulated phases. In this paper we present a systematic simulation methodology for studying…
Unraveling the structural factors influencing the dynamics of amorphous solids is crucial. While deep learning aids in navigating these complexities, transparency issues persist. Inspired by the successful application of prototype neural…
Important classes of active matter systems can be modeled using kinetic theories. However, kinetic theories can be high dimensional and challenging to simulate. Reduced-order representations based on tracking only low-order moments of the…
Using a recently introduced formulation of the ground-state inverse design problem for a targeted lattice [Pi\~neros et al., J. Chem. Phys. 144} 084502 (2016)], we discover purely repulsive and isotropic pair interactions that stabilize…
When metallic glasses (MGs) are subjected to mechanical loads, the plastic response of atoms is non-uniform. However, the extent and manner in which atomic environment signatures present in the undeformed structure determine this plastic…
Bounded potentials are good models to represent the effective two-body interaction in some colloidal systems, such as dilute solutions of polymer chains in good solvents. The simplest bounded potential is that of penetrable spheres, which…