Related papers: On the passage from atomistic systems to nonlinear…
We present a stochastic modeling framework for atomistic propagation of a Mode I surface crack, with atoms interacting according to the Lennard-Jones interatomic potential at zero temperature. Specifically, we invoke the Cauchy-Born rule…
We analyze one-dimensional discrete and quasi-continuous linear chains of $N>>1$ equidistant and identical mass points with periodic boundary conditions and generalized nonlocal interparticle interactions in the harmonic approximation. We…
In this paper we first derive a Coulomb Hamiltonian for electron--electron interaction in quantum dots in the Heisenberg picture. Then we use this Hamiltonian to enhance a Bloch model, which happens to be nonlinear in the density matrix.…
The purpose of this note is to establish two continuum theories for the bending and torsion of inextensible rods as $\Gamma$-limits of 3D atomistic models. In our derivation we study simultaneous limits of vanishing rod thickness $h$ and…
We present a multiscale theoretical framework to investigate the interplay between diffusion and finite lattice deformation in phase transformation materials. In this framework, we use the Cauchy-Born Rule and the Principle of Virtual Power…
We derive the atomistic representations of the elastic tensors appearing in the linearized theory of first strain-gradient elasticity for an arbitrary multi-lattice. In addition to the classical (2nd-Piola) stress and elastic moduli…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
We consider atomistic systems consisting of interacting particles arranged in atomic lattices whose quasi-static evolution is driven by time-dependent boundary conditions. The interaction of the particles is modeled by classical interaction…
Lattice models with long-range interactions of power-law type are suggested as a new type of microscopic model for fractional non-local elasticity. Using the transform operation, we map the lattice equations into continuum equation with…
We consider a class of nonlinear, spatially inhomogeneous kinetic equations of BGK-type with density dependent collision rates. These equations share the same superlinearity as the Boltzmann equation, and fall into the class of run and…
We present an atomic scale theory of lattice distortions using strain related variables and their constraint equations. Our approach connects constrained atomic length scale variations to continuum elasticity and describes elasticity at all…
We derive geometrically linearized theories for incompressible materials from nonlinear elasticity theory in the small displacement regime. Our nonlinear stored energy densities may vary on the same (small) length scale as the typical…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
We study the elastic theory of amorphous solids made of particles with finite range interactions in the thermodynamic limit. For the elastic theory to exist one requires all the elastic coefficients, linear and nonlinear, to attain a finite…
We precisely and rigorously characterise the decay of elastic fields generated by dislocations in crystalline materials, focusing specifically on the role of multilattices. Concretely, we establish that the elastic field generated by a…
We show that nonlinear continuum elasticity can be effective in modeling plastic flows in crystals if it is viewed as Landau theory with an infinite number of equivalent energy wells whose configuration is dictated by the symmetry group…
We develop a theoretical framework for the diffusion of a single unconstrained species of atoms on a crystal lattice that provides a generalization of the classical theories of atomic diffusion and diffusion-induced phase separation to…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
Packings of frictionless athermal particles that interact only when they overlap experience a jamming transition as a function of packing density. Such packings provide the foundation for the theory of jamming. This theory rests on the…