Related papers: Local density approximation for the energy functio…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We develop and demonstrate the first general computational tool for finite deformation static and dynamic dislocation mechanics. A finite element formulation of finite deformation (Mesoscale) Field Dislocation Mechanics theory is presented.…
A weak notion of elastic energy for (not necessarily regular) rectifiable curves in any space dimension is proposed. Our $p$-energy is defined through a relaxation process, where a suitable $p$-rotation of inscribed polygonals is adopted.…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
This study is an introduction to the theory of three-dimensional consolidation. The point of departure in the description are the basic equations of elasticity (i.e. constitutive law, equations of equilibrium in terms of stresses, and the…
In this paper, we construct a simple and robust two-point finite volume discretization applicable to isotropic linearized elasticity, valid in also in the incompressible Stokes' limit. The discretization is based only on co-located,…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
We derive exact results for displacement fields that develop as a response to external pinning forces in two dimensional athermal networks. For a triangular lattice arrangement of particles interacting through soft potentials, we develop a…
Evidence suggests that the transport rate of a passive particle at long timescales is enhanced due to interactions with the surrounding active ones in a size- and composition-dependent manner. Using a system of particles with different…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
We define the concept of energy-variational solutions for the Ericksen--Leslie equations in three spatial dimensions. This solution concept is finer than dissipative solutions and satisfies the weak-strong uniqueness property. For a certain…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
We consider a static theory of dislocations with moment stress in an anisotropic or isotropic elastoplastical material as a T(3)-gauge theory. We obtain Yang-Mills type field equations which express the force and the moment equilibrium.…
We propose a theoretical framework for dealing with a transient polymer network undergoing small deformations, based on the rate of breaking and re-forming of network crosslinks and the evolving elastic reference state. In this framework,…
The concept of a local linear elastic strain field is commonly used in the metallurgical research community to approximate the collective effect of atomic displacements around crystalline defects. Here we show that the elastic strain field…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…