Related papers: Elastic Constants of Quantum Solids by Path Integr…
Simulations of scattering processes are essential in understanding the physics of our universe. Computing relevant scattering quantities from ab initio methods is extremely difficult on classical devices because of the substantial…
The rich non-linear dynamics of the coupled oscillators (under second harmonic injection) can be leveraged to solve computationally hard problems in combinatorial optimization such as finding the ground state of the Ising Hamiltonian. While…
We present a methodology to simulate the mechanics of knots in elastic rods using geometrically nonlinear, full three-dimensional (3D) finite element analysis. We focus on the mechanical behavior of knots in tight configurations, for which…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic constants, and first and second-order internal strain…
We derive expressions for the lowest nonlinear elastic constants of amorphous solids in athermal conditions (up to third order), in terms of the interaction potential between the constituent particles. The effect of these constants cannot…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
We present an effective elastic theory which {\em quantitatively} describes the stripe phase of the two-dimensional electron gas in high Landau levels ($N\geq2$). The dynamical matrix is obtained with remarkably high precision from the…
We propose and analyze a sample-efficient protocol to estimate the fidelity between an experimentally prepared state and an ideal target state, applicable to a wide class of analog quantum simulators without advanced sophisticated…
A theory is developed for evaluation of nonlinear elastic moduli of composite materials with nonlinear inclusions dispersed in another nonlinear material (matrix). We elaborate a method aimed for determination of elastic parameters of a…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
This work provides an efficient virtual element scheme for the modeling of nonlinear elastodynamics undergoing large deformations. The virtual element method (VEM) has been applied to various engineering problems such as elasto-plasticity,…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
In molecular dynamics, transport coefficients measure the sensitivity of the invariant probability measure of the stochastic dynamics at hand with respect to some perturbation. They are typically computed using either the linear response of…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
Recent progress in approaches to determine the elastic constants of solids starting from the microscopic particle interactions is reviewed. On the theoretical side, density functional theory approaches are discussed and compared to more…
We introduce new numerical integration operators which compose the mass and stiffness matrices of a modified spectral element method for simulation of elastic wave propagation. While these operators use the same quadrature nodes as does the…
We consider the common problem setting of an elastic sphere impacting on a flexible beam. In contrast to previous studies, we analyze the modal energy distribution induced by the impact, having in mind the particular application of impact…
Hypo-elastoplasticity is a framework suitable for modeling the mechanics of many hard materials that have small elastic deformation and large plastic deformation. In most laboratory tests for these materials the Cauchy stress is in…
Graphite, as a well-known carbon-based solid, is a paradigmatic example of the so-called van der Waals layered materials, which display a large anisotropy in their physical properties. Here we study quantum effects in structural and elastic…