A posteriori error estimates for adaptive QM/MM coupling methods
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Stability and convergence of numerical methods for boundary value problems involving PDEs (65N12) Error bounds for boundary value problems involving PDEs (65N15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Numerical methods for difference equations (65Q10) Applications to the sciences (65Z05) Analysis of microstructure in solids (74N15) Molecular physics (81V55)
Abstract: 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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Cited in
(16)- Adaptive QM/MM coupling for crystalline defects
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