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Register a new userA Posteriori Error Estimates for Adaptive QM/MM Coupling Methods
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Added by
Mingjie Liao Dr
Publication date
2020
fields
Informatics Engineering
and research's language is
English
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Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models are computationally prohibitive. Adaptive QM/MM coupling methods feature on-the-fly classification of atoms during the simulation, allowing the QM and MM subsystems to be updated as needed. In this work, we propose such an adaptive QM/MM method for material defect simulations based on a new residual based it a posteriori error estimator, which provides both lower and upper bounds for the true error. We validate the analysis and illustrate the effectiveness of the new scheme on numerical simulations for material defects.
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QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posteriori error indicator for QM/MM coupling approximations. We prove the reliability of the error indicator (upper bound of the true approximation error) and develop some sampling techniques for its efficient calculation. Based on the error indicator and D{o}rfler marking strategy, we design an adaptive QM/MM algorithm for crystalline defects and demonstrate the efficiency with some numerical experiments.
The Richards equation is commonly used to model the flow of water and air through soil, and it serves as a gateway equation for multiphase flows through porous media. It is a nonlinear advection-reaction-diffusion equation that exhibits both parabolic-hyperbolic and parabolic-elliptic kinds of degeneracies. In this study, we provide reliable, fully computable, and locally space-time efficient a posteriori error bounds for numerical approximations of the fully degenerate Richards equation. For showing global reliability, a nonlocal-in-time error estimate is derived individually for the time-integrated $H^1(H^{-1})$, $L^2(L^2)$, and the $L^2(H^1)$ errors. A maximum principle and a degeneracy estimator are employed for the last one. Global and local space-time efficiency error bounds are then obtained in a standard $H^1(H^{-1})cap L^2(H^1)$ norm. The reliability and efficiency norms employed coincide when there is no nonlinearity. Moreover, error contributors such as flux nonconformity, time discretization, quadrature, linearization, and data oscillation are identified and separated. The estimates are also valid in a setting where iterative linearization with inexact solvers is considered. Numerical tests are conducted for nondegenerate and degenerate cases having exact solutions, as well as for a realistic case. It is shown that the estimators correctly identify the errors up to a factor of the order of unity.
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art machine-learned interatomic potentials. We (i) establish an a priori error estimate for the QM/MM approximations in terms of matching conditions between the MM and QM models, and (ii) demonstrate how to use these matching conditions to construct practical machine learned MM potentials specifically for QM/MM simulations.
In two dimensions, we propose and analyze an a posteriori error estimator for finite element approximations of the stationary Navier Stokes equations with singular sources on Lipschitz, but not necessarily convex, polygonal domains. Under a smallness assumption on the continuous and discrete solutions, we prove that the devised error estimator is reliable and locally efficient. We illustrate the theory with numerical examples.
A posteriori error estimates are constructed for the three-field variational formulation of the Biot problem involving the displacements, the total pressure and the fluid pressure. The discretization under focus is the H1({Omega})-conforming Taylor-Hood finite element combination, consisting of polynomial degrees k + 1 for the displacements and the fluid pressure and k for the total pressure. An a posteriori error estimator is derived on the basis of H(div)-conforming reconstructions of the stress and flux approximations. The symmetry of the reconstructed stress is allowed to be satisfied only weakly. The reconstructions can be performed locally on a set of vertex patches and lead to a guaranteed upper bound for the error with a constant that depends only on local constants associated with the patches and thus on the shape regularity of the triangulation. Particular emphasis is given to nearly incompressible materials and the error estimates hold uniformly in the incompressible limit. Numerical results on the L-shaped domain confirm the theory and the suitable use of the error estimator in adaptive strategies.
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