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We propose an approach to measure surface elastic constants of soft solids. Generally, this requires one to probe interfacial mechanics at around the elastocapillary length scale, which is typically microscopic. Deformations of microscopic…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
With the advent of near-term quantum computers, the simulation of properties of solids using quantum algorithms becomes possible. By an adequate description of the system's Hamiltonian, variational methods enable to fetch the band structure…
We propose a framework for unified analysis of mixed methods for elasticity with weakly symmetric stress. Based on a commuting diagram in the weakly symmetric elasticity complex and extending a previous stability result, stable mixed…
Quantum corrections to the classical pressure are obtained for Lennard-Jones models of argon, neon, and helium using classical Metropolis algorithm computer simulations. The corrections for non-commutativity are obtained to fourth order in…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…
In this paper we apply the methodology based on the analysis of changes in acoustic wave velocities under static stress for measurements of the third-order elastic moduli in three polystyrene-based nanocomposites with different fillers:…
Density functional theories such as the Poniewierski-Stecki theory relate the elastic properties of nematic liquid crystals with their local liquid structure, i.e., with the direct correlation function (DCF) of the particles. We propose a…
We propose a general approach to the higher-order homogenization of discrete elastic networks made up of linear elastic beams or springs in dimension 2 or 3. The network may be nearly (rather than exactly) periodic: its elastic and…
We present the construction and application of a first order stabilization-free virtual element method to problems in plane elasticity. Well-posedness and error estimates of the discrete problem are established. The method is assessed on a…
A new and very general technique for simulating solid-fluid suspensions is described; its most important feature is that the computational cost scales linearly with the number of particles. The method combines Newtonian dynamics of the…
Discrete particle simulation, a combined approach of computational fluid dynamics and discrete methods such as DEM (Discrete Element Method), DSMC (Direct Simulation Monte Carlo), SPH (Smoothed Particle Hydrodynamics), PIC…
We present an efficient and robust numerical algorithm for solving the two-dimensional linear elasticity problem that combines the Quantized Tensor Train format and a domain partitioning strategy. This approach makes it possible to solve…
We consider the question of how correlated the system hardness is between classical algorithms of electronic structure theory in ground state estimation and quantum algorithms. To define the system hardness for classical algorithms we…
Consistency and stability are two essential ingredients in the design of numerical algorithms for partial differential equations. Robust algorithms can be developed by incorporating nonlinear physical stability principles in their design,…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
A force-based optimization method is proposed to apply the first and second kind of Piola-Kirchhoff stresses in molecular statics simulation. This method is important for finite deformation problems in which the atomistic behavior can be…
Polymorphic solids of the same chemical composition can have different atomic structures; in each polymorph atoms vibrate around a local potential energy minimum (LPEM). If transformations to other structures have sufficiently high enthalpy…
Third-order elastic coefficients (TOECs) have been measured experimentally and tabulated with pretty good accuracy since the middle of the previous century. In the classical acoustic measurement method the recalculation of instantaneous…