Analysis of the divide-and-conquer method for electronic structure calculations
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Abstract: We study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of the global system and the subsystem decays exponentially as a function of the distance away from the boundary of the subsystem, under the gap assumption of both the global system and the subsystem. We show that gap assumption is crucial for the accuracy of the divide-and-conquer method by numerical examples. In particular, we show examples with the loss of accuracy when the gap assumption of the subsystem is invalid.
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Cites work
- Decay properties of spectral projectors with applications to electronic structure
- Domain decomposition and electronic structure computations: a promising approach
- Electronic Structure
- Moment analysis for localization in random Schrödinger operators
- Multilevel domain decomposition for electronic structure calculations
- On kernels, eigenvalues, and eigenfunctions of operators related to elliptic problems
- The electronic structure of smoothly deformed crystals: Wannier functions and the Cauchy-Born Rule
- The Kohn-Sham equation for deformed crystals
Cited in
(9)- A divide-and-conquer implementation of the discrete variational DFT method for large molecular and solid systems
- Two applications of the divide \(\&\) conquer principle in the molecular sciences
- Thermodynamic limit of crystal defects with finite temperature tight binding
- Body-ordered approximations of atomic properties
- Point defects in tight binding models for insulators
- Numerical methods for Kohn–Sham density functional theory
- A scalable two-level domain decomposition eigensolver for periodic Schrödinger eigenstates in anisotropically expanding domains
- A posteriori error estimates for Schrödinger operators discretized with linear combinations of atomic orbitals
- A novel splitting strategy to accelerate solving generalized eigenvalue problem from Kohn-Sham density functional theory
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