QM/MM Methods for Crystalline Defects. Part 2: Consistent Energy and Force-Mixing (Q5737748): Difference between revisions

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+Geometry equilibration of crystalline defects in quantum and atomistic descriptions
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+QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model
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+Analysis of boundary conditions for crystal defect atomistic simulations
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+On the stability of Bravais lattices and their Cauchy–Born approximations
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+Atomistic-to-continuum coupling
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+Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
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+A priori and a posteriori analysis of the quasinonlocal quasicontinuum method in 1D
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+Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice
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+Justification of the Cauchy-Born approximation of elastodynamics
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+Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure
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+Publication:5737748