QM/MM methods for crystalline defects. I: Locality of the tight binding model
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Publication:2806407
Abstract: The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site whose influence on their environment decays exponentially. This result lays the foundation for a rigorous analysis of QM/MM coupling schemes.
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Cites work
- scientific article; zbMATH DE number 194139 (Why is no real title available?)
- scientific article; zbMATH DE number 1151368 (Why is no real title available?)
- A mathematical perspective on density functional perturbation theory
- A new approach to the modeling of local defects in crystals: The reduced Hartree-Fock case
- Analysis of boundary conditions for crystal defect atomistic simulations
- Analytic Properties of Bloch Waves and Wannier Functions
- Asymptotic behaviour of eigenfunctions for multiparticle Schrödinger operators
- Atomistic-to-continuum coupling
- Decay properties of spectral projectors with applications to electronic structure
- Electronic structure of smoothly deformed crystals: Cauchy-Born rule for the nonlinear tight-binding model
- From molecular models to continuum mechanics
- Geometry equilibration of crystalline defects in quantum and atomistic descriptions
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
- Julia: a fresh approach to numerical computing
- Justification of the Cauchy-Born approximation of elastodynamics
- Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals
- Locality of the Thomas-Fermi-von Weizsäcker equations
- Mathematical modeling of point defects in materials science
- Mean-field models for disordered crystals
- On the thermodynamic limit for Hartree-Fock type models
- Pole-based approximation of the Fermi-Dirac function
- QM/MM methods for crystalline defects. II: Consistent energy and force-mixing
- Simplified LCAO Method for the Periodic Potential Problem
- The Kohn-Sham equation for deformed crystals
- The Thomas-Fermi theory of atoms, molecules and solids
- The dielectric permittivity of crystals in the reduced Hartree-Fock approximation
- The elastic continuum limit of the tight binding model
- The electronic structure of smoothly deformed crystals: Wannier functions and the Cauchy-Born Rule
- The energy of some microscopic stochastic lattices
- The reduced Hartree-Fock model for short-range quantum crystals with nonlocal defects
Cited in
(29)- Analysis of an atomistic model for anti-plane fracture
- Incommensurate Heterostructures in Momentum Space
- A posteriori error estimates for adaptive QM/MM coupling methods
- The effect of crystal symmetries on the locality of screw dislocation cores
- QM/MM methods for crystalline defects. II: Consistent energy and force-mixing
- Multiscale real-space quantum-mechanical tight-binding calculations of electronic structure in crystals with defects using perfectly matched layers
- Moment tensor potentials: a class of systematically improvable interatomic potentials
- Tight-binding Hamiltonian from first-principles calculations
- Polynomial approximation of symmetric functions
- Atomic cluster expansion without self-interaction
- A posteriori error estimate and adaptive mesh refinement algorithm for atomistic/continuum coupling with finite range interactions in two dimensions
- Adaptive QM/MM coupling for crystalline defects
- Blended ghost force correction method for 3D crystalline defects
- Thermodynamic limit of crystal defects with finite temperature tight binding
- A factorizable formulation of tight binding
- QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models
- A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials
- Atomic cluster expansion: completeness, efficiency and stability
- Point defects in tight binding models for insulators
- Locality of the Thomas-Fermi-von Weizsäcker equations
- A posteriori error estimate and adaptivity for QM/MM models of crystalline defects
- Locality of interatomic interactions in self-consistent tight binding models
- Locality of interatomic forces in tight binding models for insulators
- Body-ordered approximations of atomic properties
- Modeling of electronic dynamics in twisted bilayer graphene
- A theoretical case study of the generalization of machine-learned potentials
- Electronic density of states for incommensurate layers
- Geometry equilibration of crystalline defects in quantum and atomistic descriptions
- Thermodynamic limit of the transition rate of a crystalline defect
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