相关论文: Efficacious symmetry-adapted atomic displacement m…

A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…

We propose a large displacement optical flow method that introduces a new strategy to compute a good local minimum of any optical flow energy functional. The method requires a given set of discrete matches, which can be extremely sparse,…

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…

Theoretical studies of coherent atom transport have as yet mainly been restricted to one-dimensional model systems with harmonic trapping potentials. Here we investigate this important phenomenon -- a prerequisite for a variety of…

Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…

We consider a mathematical model for wound contraction, which is based on solving a momentum balance under the assumptions of isotropy, homogeneity, Hooke's Law, infinitesimal strain theory and point forces exerted by cells. However, point…

We propose a method for separating trapped atoms in optical lattices by large distances. The key idea is the cyclic transfer of atoms between two lattices of variable spacing, known as accordion lattices, each covering at least a factor of…

Here we present four independent advances which facilitate the computation of phonons and their interactions from first-principles. First, we implement a group-theoretical approach to construct the order N Taylor series of a d-dimensional…

We describe a method to track particles undergoing large displacements. Starting with a list of particle positions sampled at different time points, we assign particle identities by minimizing the sum across all particles of the trace of…

Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…

In this paper, we present the ability of the Lattice Boltzmann (LB) equation, usually applied to simulate fluid flows, to simulate various shapes of crystals. Crystal growth is modeled with a phase-field model for a pure substance,…

A theoretical approach is described for an exact numerical treatment of a pair of ultracold atoms interacting via a central potential that are trapped in a finite three-dimensional optical lattice. The coupling of center-of-mass and…

The thermodynamic description of dislocation glide in crystals depends crucially on the shape of the Peierls barrier that the dislocation has to overcome when moving in the lattice. While the height of this barrier can be obtained…

Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD)…

We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…

We report a computational strategy to obtain the charges of individual dielectric particles from experimental observation of their interactions as a function of time. This strategy uses evolutionary optimization to minimize the difference…

This work introduces a model for large-strain, geometrically nonlinear elasto-plastic dynamics in single crystals. The key feature of our model is that the plastic dynamics are entirely driven by the movement of dislocations, that is,…

We present a simplified model for dynamical diffraction of particles through a periodic thick perfect crystal based on repeated application of a coherent beam splitting unitary at coarse-grained lattice sites. By demanding translational…

A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…

Modern optimal control theory involves adjoining the already known equations of motion of a dynamic system to the objective function using dynamic costates; this is done in order to constrain the optimal control solutions to satisfy the…