Related papers: Lattice-mediated bulk flexoelectricity from first …
This paper outlines an energy-minimization finite-element approach to the modeling of equilibrium configurations for nematic liquid crystals in the presence of internal and external electric fields. The method targets minimization of system…
The spectral density for vector vibrations in the f.c.c. lattice with force-constant disorder is analysed within the coherent potential approximation. The phase diagram showing the weak- and strong-scattering regimes is presented and…
The Liouville-Lanczos approach to linear-response time-dependent density-functional theory is generalized so as to encompass electron energy-loss and inelastic X-ray scattering spectroscopies in periodic solids. The computation of virtual…
Conventional lattice Boltzmann models for the simulation of fluid dynamics are restricted by an error in the stress tensor that is negligible only for vanishing flow velocity and at a singular value of the temperature. To that end, we…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
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…
Two alternative routes are taken to derive, on the basis of the dynamics of a finite number of dumbbells, viscoelasticity in terms of a conformation tensor with fluctuations. The first route is a direct approach using stochastic calculus…
Using the volume averaging technique of Jackson (1997), we derive a set of two-fluid equations that describe the dynamics of a mono-disperse non-Brownian colloidal suspension in the semi-dilute regime. The equations are tensorial and can be…
The electronic structure and thermoelectric properties of SnSe are studied by first-principles methods. The inclusion of van der Waals dispersive corrections improves the agreement of structural parameters with experiments. The bands…
In the mechanics of inviscid conservative fluids, it is classical to generate the equations of dynamics by formulating with adequate variables, that the pressure integral calculated in the time-space domain corresponding to the motion of…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
Finite plasticity theories are still a subject of controversy and lively discussions. Among the approaches to finite elastoplasticity two became especially popular. The first, implemented in the commercial finite element codes, is based on…
In Part I of this two part series, we presented a multi-neighbor dependent contact model for adhesive elastic-plastic particles built upon the method of dimensionality reduction that is valid for the elastic and fully-plastic contact…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
Several UV complete models of physics beyond the Standard Model are currently under scrutiny, their low-energy dynamics being compared with the experimental data from the LHC. Lattice simulations can play a role in these studies by…
A direct formulation of linear elasticity of cell complexes based on discrete exterior calculus is presented. The primary unknown are displacements, represented by primal vector-valued 0-cochain. Displacement differences and internal forces…
We provide a first-principles approach to turbulence by employing the electrodynamics of continuous media at the viscous limit to recover the Navier-Stokes equations. We treat oscillators with two orthogonal angular momenta as a spin…
Thermal fluctuations play a central role in fluid dynamics at mesoscopic scales and must be incorporated into numerical schemes in a manner consistent with statistical mechanics. In this work, we develop a fluctuating lattice Boltzmann…
We extend the theory of structured deformations to the setting of linearized elasticity by providing an integral representation for the underlying energy that features bulk and surface contributions. Our derivation is obtained both via a…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…