Related papers: First principles residual resistivity using locall…
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macro-scale flow…
This paper proposes a local projection residual bootstrap method to construct confidence intervals for impulse response coefficients of AR(1) models. Our bootstrap method is based on the local projection (LP) approach and involves a…
A variety of problems in device and materials design require the rapid forward modeling of Maxwell's equations in complex micro-structured materials. By combining high-order accurate integral equation methods with classical multiple…
We introduce an arbitrary order, stabilized finite element method for solving a unique continuation problem subject to the time-harmonic elastic wave equation with variable coefficients. Based on conditional stability estimates we prove…
Lasso is a popular and efficient approach to simultaneous estimation and variable selection in high-dimensional regression models. In this paper, a robust LAD-lasso method for multiple outcomes is presented that addresses the challenges of…
Inverse scattering from discrete targets with the single-input-multiple-output (SIMO), multiple-input-single-output (MISO) or multiple-input-multiple-output (MIMO) measurements is analyzed by compressed sensing theory with and without the…
We consider the initial-boundary value problem for the system of equations describing the flow of compressible isothermal mixture of arbitrary large number of components. The system consists of the compressible Navier-Stokes equations and a…
The stability of stationary solutions of first-order systems of PDE's are considered. They may include some singular geometric terms, leading to discontinuous flux and non-conservative products. Based on several examples in Fluid Mechanics,…
We investigated the reliability and applicability of so-called magnetic force linear response method to calculate spin-spin interaction strengths from first-principles. We examined the dependence on the numerical parameters including the…
In this paper, we propose a local-global multiscale method for highly heterogeneous stochastic groundwater flow problems under the framework of reduced basis method and the generalized multiscale finite element method (GMsFEM). Due to…
We demonstrate that the finite difference grid method (FDM) can be simply modified to satisfy the variational principle and enable calculations of both real and complex poles of the scattering matrix. These complex poles are known as…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
In this paper, a novel and generic multi-objective design paradigm is proposed which utilizes quantum-behaved PSO(QPSO) for deciding the optimal configuration of the LQR controller for a given problem considering a set of competing…
Reliability is an important tool for evaluating the performance of modern networks. Currently, it is NP-hard and #P-hard to calculate the exact reliability of a binary-state network when the reliability of each component is assumed to be…
The multiple scattering model of a quantum particle in a random Lorentz gas consisting of fixed point scatterers is considered in arbitrary dimension. An efficient method is developed to numerically compute the map of the density of…
We consider high temperature KMS states for quantum spin systems on a lattice. We prove a large deviation principle for the distribution of empirical averages $\frac{1}{|\Lambda|} \sum_{i\in\Lambda} X_i$, where the $X_i$'s are copies of a…