Related papers: Effective interaction potential for amorphous sili…
In this paper, we analyze the effects of contact models on contact-implicit trajectory optimization for manipulation. We consider three different approaches: (1) a contact model that is based on complementarity constraints, (2) a smooth…
By conditioning a stochastic process on the value of an observable, one obtains a new stochastic process with different properties. We apply this idea in the context of active matter, and condition interacting self-propelled particles on…
In this work we illustrate our novel quantitative simulation approach for dense amorphous polymer systems, as discussed in our previous work[Kulkarni et al., A Novel Approach for Lattice Simulations of Polymer Chains in Dense Amorphous…
Inverting scattering experiments to obtain effective interparticle interactions is generally a poorly conditioned problem. L. Reatto (Phil. Mag. A 58, 37 (1986)) showed that for atomic liquids close to the triple point, inversions are hard…
We systematically studied the validity and transferability of effective, coarse-grained, pair potentials in ultrasoft colloidal systems. We focused on amphiphilic dendrimers, macromolecules which can aggregate into clusters of overlapping…
We prove that a Gibbs point process interacting via a finite-range, repulsive potential $\phi$ exhibits a strong spatial mixing property for activities $\lambda < e/\Delta_{\phi}$, where $\Delta_{\phi}$ is the potential-weighted connective…
Being able to predict the failure of materials based on structural information is a fundamental issue with enormous practical and industrial relevance for the monitoring of devices and components. Thanks to recent advances in deep learning,…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
The method of effective interaction, traditionally used in the framework of an harmonic oscillator basis, is applied to the hyperspherical formalism of few-body nuclei (A=3-6). The separation of the hyperradial part leads to a state…
Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…
We derive a novel formulation for the interaction potential between deformable fibers due to short-range fields arising from intermolecular forces. The formulation improves the existing section-section interaction potential law for in-plane…
This article reviews recent inverse statistical-mechanical methodologies that we have devised to optimize interaction potentials in soft matter systems that correspond to stable "target" structures. We are interested in finding the…
The effective potential theory is a physically motivated method for extending traditional plasma transport theories to stronger coupling. It is practical in the sense that it is easily incorporated within the framework of the Chapman-Enskog…
The systematic errors due to the practical implementation of the Contact Dynamics method for simulation of dense granular media are examined. It is shown that, using the usual iterative solver to simulate a chain of rigid particles,…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
At low temperatures the interactions between like-oriented steps on a surface are believed to be dominated by elastic repulsions. This belief is based on the results of the classical continuum field theories of elasticity. Electrostatic…
We study the phase diagram of glassy systems in presence of an attractive coupling among real replicas. We find competition among a localized and a delocalized phase, that are separated by a coexistence line as in ordinary first order phase…
Amorphous oxides are important for implants, optics, and gate insulators. Understanding the effects of oxide doping is crucial to optimize performance. Here we report energy barrier distributions for amorphous tantala and doped oxides using…