Related papers: A Posteriori Error Estimates for Adaptive QM/MM Co…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
The implementation and validation of the adaptive buffered force QM/MM method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for…
This paper reviews the state of the art and discusses very recent mathematical developments in the field of adaptive boundary element methods. This includes an overview of available a posteriori error estimates as well as a state-of-the-art…
We consider finite element discretizations of Maxwell's equations coupled with a non-local hydrodynamic Drude model that accurately accounts for electron motions in metallic nanostructures. Specifically, we focus on a posteriori error…
In this work, we analyze the residual-based a posteriori error estimation of the multi-scale cancer invasion model, which is a system of three non-stationary reaction-diffusion equations. We present the numerical results of a study on a…
In this study, we leverage a mixture model learning approach to identify defects in laser-based Additive Manufacturing (AM) processes. By incorporating physics based principles, we also ensure that the model is sensitive to meaningful…
Estimation of physical observables for unknown quantum states is an important problem that underlies a wide range of fields, including quantum information processing, quantum physics, and quantum chemistry. In the context of quantum…
We consider an elliptic linear-quadratic parameter estimation problem with a finite number of parameters. A novel a priori bound for the parameter error is proved and, based on this bound, an adaptive finite element method driven by an a…
Recovery type a posteriori error estimators are popular, particularly in the engineering community, for their computationally inexpensive, easy to implement, and generally asymptotically exactness. Unlike the residual type error estimators,…
Magnetohydrodynamics (MHD) is a continuum level model for conducting fluids subject to external magnetic fields, e.g. plasmas and liquid metals. The efficient and robust solution of the MHD system poses many challenges due to it's…
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…
Existing score-based methods for inverse problems often resort to approximate minimization of the KL divergence between the inversion distribution and the Bayesian posterior. Such an approximation leads to severe mode collapse and…
Inverse problems use physical measurements along with a computational model to estimate the parameters or state of a system of interest. Errors in measurements and uncertainties in the computational model lead to inaccurate estimates. This…
We propose and analyze a goal-oriented a posteriori error estimator for the atomistic-continuum modeling error in the quasicontinuum method. Based on this error estimator, we develop an algorithm which adaptively determines the atomistic…
A generalized method of moments (GMM) estimator is unreliable for a large number of moment conditions, that is, it is comparable, or larger than the sample size. While classical GMM literature proposes several provisions to this problem,…
We consider a mixed variational formulation recently proposed for the coupling of the Brinkman--Forchheimer and Darcy equations and develop the first reliable and efficient residual-based a posteriori error estimator for the 2D version of…
A posteriori error estimators for the symmetric mixed finite element methods for linear elasticity problems of Dirichlet and mixed boundary conditions are proposed. Stability and efficiency of the estimators are proved. Finally, we provide…
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…
This paper explores an efficient method for entanglement quantification in two-qubit and qubit-qutrit quantum systems based upon the framework of collective measurements in conjunction with machine learning. We introduce an adaptive…
Multilevel methods represent a powerful approach in numerical solution of partial differential equations. The multilevel structure can also be used to construct estimates for total and algebraic errors of computed approximations. This paper…