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We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
The stochastic dynamics of small elastic objects in fluid are central to many important and emerging technologies. It is now possible to measure and use the higher modes of motion of elastic structures when driven by Brownian motion alone.…
A model (further referred to as the enhanced vector-based model or EVM) for elastic bonds in solids, composed of bonded particles is presented. The model can be applied for a description of elastic deformation of rocks, ceramics, concrete,…
We review various numerical approaches to compute transport coefficients in molecular dynamics. These approaches can be broadly classified into three groups: (i) nonequilibrium methods based on applying an external driving field to the…
A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…
In this work we present a formalism for the calculation of the local elastic constants in inhomogeneous systems based on a method of planes. Unlike previous work, this formalism does not require the partitioning of the system into a set of…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
By modeling a colloidal suspension at rest as a solid, a new expression for the linear elastic modulus is obtained. This estimate is valid for a yield stress colloidal suspension submitted to a small strain. Interestingly, it is also…
Two dimensional simulations of non-cohesive granular matter in a biaxial shear tester are discussed. The effect of particle elasticity on the mechanical behavior is investigated using two complementary distinct element methods (DEM): Soft…
We address the problem of estimating steady-state quantities associated to systems of stochastic chemical kinetics. In most cases of interest these systems are analytically intractable, and one has to resort to computational methods to…
In a recent arXiv preprint we proposed a statistical approach to the quantal effects in nucleation rate, addressed particularly to solid state physics. We now turn to transient nucleation rates incorporating either classical or quantal…
Experimental form factors of the hydrogen and helium isotopes, extracted from an up-to-date global analysis of cross sections and polarization observables measured in elastic electron scattering from these systems, are compared to…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
The problem of acquiring elastic properties of a composite material from the data of the vibrational testing is considered. The specimen is considered to abide by the linear elasticity laws and subject to viscoelastic damping. The BVP for…
In this work we present a detailed computational study of structural and elastic properties of cubic AlGaInN alloys in the framework of Keating valence force field model, for which we perform accurate parametrization based on state of the…
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,…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
This manuscript explores a variational quantum formulation for nonlinear elasticity problems arising from hyperelastic material models, targeting near term noisy intermediate scale quantum (NISQ) devices. The approach leverages the…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
The virtual element method (VEM) allows discretization of the problem domain with polygons in 2D. The polygons can have an arbitrary number of sides and can be concave or convex. These features, among others, are attractive for meshing…