Related papers: Direct determination of one-dimensional interphase…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the…
In this work, we consider compressible single-phase flow problems in a porous media containing a fracture. In the latter, a non-linear pressure-velocity relation is prescribed. Using a non-overlapping domain decomposition procedure, we…
Two dimensional (2D) crystal heterostructures are shown to possess a unique opportunity for novel THz nonlinear devices. In contrast to the oxide tunneling barrier, the uniformity of 2D insulators in the thickness control provides an ideal…
A method is proposed for solving equality constrained nonlinear optimization problems involving twice continuously differentiable functions. The method employs a trust funnel approach consisting of two phases: a first phase to locate an…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
Recovering the transmission matrix of a disordered medium is a challenging problem in disordered photonics. Usually, its reconstruction relies on a complex inversion that aims at connecting a fully-controlled input to the deterministic…
Interfacial roughness is prevalent in 1D photonic crystals and other layered structures, but is not generally accounted for in their design nor the analysis of their optical properties due to a lack of simple theoretical approaches. We…
We study a decoupling iterative algorithm based on domain decomposition for the time-dependent nonlinear Stokes-Darcy model, in which different time steps can be used in the flow region and in the porous medium. The coupled system is…
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
In this article, we show that the projection-free, snapshot-based, balanced truncation method can be applied directly to unstable systems. We prove that even for unstable systems, the unmodified balanced proper orthogonal decomposition…
Non-linear photonic crystals can be used to provide phase-matching for frequency conversion in optically isotropic materials. The phase-matching mechanism proposed here is a combination of form birefringence and phase velocity dispersion in…
Integrable trotterization provides a method to evolve a continuous time integrable many-body system in discrete time, such that it retains its conserved quantities. Here we explicitly show that the first order trotterization of the critical…
Removing distortions in coherent anti-Stokes Raman scattering (CARS) spectra due to interference with the nonresonant background (NRB) is vital for quantitative analysis. Popular computational approaches, the Kramers-Kronig relation and the…
We present preliminary results of a study on the non-thermal phase structure of the (1+1) dimensional massive Thirring model, employing the method of matrix product states. Through investigating the entanglement entropy, the fermion…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
Classical reconstruction methods for phase-contrast tomography consist of two stages: phase retrieval and tomographic reconstruction. A novel algebraic method combining the two was suggested by Kostenko et al. (Opt. Express, 21, 12185,…
We present results of a coherent x-ray diffractive imaging experiment performed on a single colloidal crystal grain. The full three-dimensional (3D) reciprocal space map measured by an azimuthal rotational scan contained several orders of…
In this article we formulate and implement a computational multiphase periporomechanics model for unguided fracturing in unsaturated porous media. The same governing equation for the solid phase applies on and off cracks. Crack formation in…
We develop a new simulation technique based on path-integral molecular dynamics for calculating ground-state tunneling splitting patterns from ratios of symmetrized partition functions. In particular, molecular systems are rigorously…