QM/MM methods for crystalline defects. Part 2: Consistent energy and force-mixing

2015/09/22 by Huajie Chen, Christoph Ortner, Chen, Huajie +1 · 4 citations
Engineering · Materials Science · #Algorithm #Computational Physics (physics.comp-ph) #Computer science #Convergence (economics) #Energy (signal processing) #FOS: Mathematics #FOS: Physical sciences #Fusion materials and technologies #Interatomic potential #Locality #Materials science #Mixing (physics) #Molecular dynamics #Nanopore and Nanochannel Transport Studies #Nuclear Materials and Properties #Numerical Analysis (math.NA) #Physics #QM/MM #Quantum #Quantum mechanics #Statistical physics

paper · pdf · doi:10.48550/arxiv.1509.06627

published in arXiv (Cornell University) (Cornell University)

openalex publication_date 2015/09/22 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

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 crystalline defect simulations, an energy-based and a force-based formulation, employing a tight binding QM model. Both methods build on two principles: (i) locality of the QM model; and (ii) constructing the MM model as an explicit and controllable approximation of the QM model. This approach enables us to establish explicit convergence rates in terms of the size of QM region.

Citations

• Analysis of Boundary Conditions for Crystal Defect Atomistic Simulations

Cited by

• Stochastic Density Functional Theory Through the Lens of Multilevel Monte Carlo Method
• Decay of Interatomic Force Constants in the Reduced Hartree-Fock Model

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