Related papers: Theory-based Benchmarking of the Blended Force-Bas…
Very few works exist to date on development of a consistent energy-based coupling of atomistic and continuum models of materials in more than one dimension. The difficulty in constructing such a coupling consists in defining a coupled…
We present a comprehensive a priori error analysis of a practical energy based atomistic/continuum coupling method (Shapeev, arXiv:1010.0512) in two dimensions, for finite-range pair-potential interactions, in the presence of vacancy…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
We study the stability of ghost force-free energy-based atomistic-to-continuum coupling methods. In 1D we essentially complete the theory by introducing a universally stable a/c coupling as well as a stabilisation mechanism for unstable…
The ground state pairing correlations in finite fermionic systems are described with a high degree of accuracy within a variational approach based on a combined coupled-cluster and particle-number-projected BCS ansatz. The flexibility of…
We formulate a new atomistic/continuum (a/c) coupling scheme that employs the boundary element method (BEM) to obtain an improved far-field boundary condition. We establish sharp error bounds in a 2D model problem for a point defect…
The quasi-nonlocal quasicontinuum method (QNL) is a consistent hybrid coupling method for atomistic and continuum models. Embedded atom models are empirical many-body potentials that are widely used for FCC metals such as copper and…
We propose a new quantum mechanical method to evaluate complete and incomplete fusion in collisions of weakly bound nuclei. The method is applied to the $^{7}{\rm Li}+^{209}{\rm Bi}$ system and the results are compared to experimental data.…
We describe the coupling of the strong force. Denoted as $\alpha_s$, it sets the strength of that force, just as $G$ or $\alpha$ specify the strength of the gravity and electromagnetism. Its value depends on the scale at which phenomena are…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
We consider an atomistic model defined through an interaction field satisfying a variational principle, and can therefore be considered a toy model of (orbital free) density functional theory. We investigate atomistic-to-continuum coupling…
We study a force-based hybrid method that couples atomistic model with Cauchy-Born elasticity model with sharp transition interface. We identify stability conditions that guarantee the convergence of the hybrid scheme to the solution of the…
Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach, wherein, the…
We give an analysis of a continuation algorithm for the numerical solution of the force-based quasicontinuum equations. The approximate solution of the force-based quasicontinuum equations is computed by an iterative method using an…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
The atomistic-to-continuum (a/c) coupling methods, also known as the quasicontinuum (QC) methods, are a important class of concurrent multisacle methods for modeling and simulating materials with defects. The a/c methods aim to balance the…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
The aim of this paper is to present a streamlined and fully three-dimensional version of the quasicontinuum (QC) theory of Tadmor et al. and to analyze its accuracy and convergence characteristics. Specifically, we assess the effect of the…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
Coherent manipulation of a quantum system is one of the main themes in current physics researches. In this work, we design a circuit QED system with a tunable coupling between an artificial atom and a superconducting resonator while keeping…