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Practical error bounds for properties in plane-wave electronic structure calculations.
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In this article, the authors proposed accurate computable error bounds for quantities of interest in electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces, based on an estimation of the error in terms of the residual of the solved equations.Abstract:
We propose accurate computable error bounds for quantities of interest in electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an estimation of the error in terms of the residual of the solved equations, which is then efficiently approximated with computable terms. After providing coarse bounds based on an analysis of the inverse Jacobian, we improve on these bounds by solving a linear problem in a small dimension that involves a Schur complement. We numerically show how accurate these bounds are on a few representative materials, namely silicon, gallium arsenide and titanium dioxide.read more
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
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Self-Consistent Equations Including Exchange and Correlation Effects
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Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
TL;DR: In this article, the authors describe recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available, and they aim to heighten awareness of the capabilities of the method in order to stimulate its application to as wide a range of problems in as many scientific disciplines as possible.
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Separable dual-space Gaussian pseudopotentials
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Efficacious Form for Model Pseudopotentials
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