相关论文: Metric Tensor Formulation of Strain in Density-Fun…

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…

Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…

We present an accurate and efficient formulation of the stress tensor for real-space Kohn-Sham Density Functional Theory (DFT) calculations. Specifically, while employing a local formulation of the electrostatics, we derive a linear-scaling…

Using multiple scattering theory, we derived for the first time analytical formulas for electrostrictive tensors for two dimensional metamaterial systems. The electrostrictive tensor terms are found to depend explicitly on the symmetry of…

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…

In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical…

The existing theory of incompatible elastic sheets uses the deviation of the surface metric from a reference metric to define the strain tensor [Efrati et al., J. Mech. Phys. Solids {\bf 57}, 762 (2009)]. For a class of simple axisymmetric…

A soft solid is said to be initially stressed if it is subjected to a state of internal stress in its unloaded reference configuration. Developing a sound mathematical framework to model initially stressed solids in nonlinear elasticity is…

The spectral decomposition of a symmetric, second-order tensor is widely adopted in many fields of Computational Mechanics. As an example, in elasto-plasticity under large strain and rotations, given the Cauchy deformation tensor, it is a…

To account for phenomenological theories and a set of invariants, stress and strain are usually decomposed into a pair of pressure and deviatoric stress and a pair of volumetric strain and deviatoric strain. However, the conventional…

We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and…

In this paper we analyze a mixed displacement-pseudostress formulation for the elasticity eigenvalue problem. We propose a finite element method to approximate the pseudostress tensor with Raviart-Thomas elements and the displacement with…

Drawing on the theory of quantum mechanical stress, we introduce the stress density in density functional theory. In analogy with the Chetty-Martin energy density, the stress density provides a spatial resolution of the contributions to the…

We propose a framework for discrete scientific data compression based on the tensor-train (TT) decomposition. Our approach is tailored to handle unstructured output data from discrete element method (DEM) simulations, demonstrating its…

We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and…

We introduce a fundamental restriction on the strain energy function and stress tensor for initially stressed elastic solids. The restriction applies to strain energy functions $W$ that are explicit functions of the elastic deformation…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

The flexoelectric effect refers to polarization induced in an insulator when a strain gradient is applied. We have developed a first-principles methodology based on density-functional perturbation theory to calculate the elements of the…

The measurement of the lattice-parameter of silicon by x-ray interferometry assumes the use of strain-free crystals. This might not be the case because surface relaxation, reconstruction, and oxidation cause strains without the application…

The Discrete elastic rod method (Bergou et al., 2008) is a numerical method for simulating slender elastic bodies. It works by representing the center-line as a polygonal chain, attaching two perpendicular directors to each segment, and…