A sublinear-scaling approach to density-functional-theory analysis of crystal defects

DOI10.1016/j.jmps.2016.05.029zbMath1482.74052OpenAlexW2398780742MaRDI QIDQ2119163

M. Ponga, Michael Ortiz, Kaushik Bhattacharya

Publication date: 23 March 2022

Published in: Journal of the Mechanics and Physics of Solids (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jmps.2016.05.029

Mathematics Subject Classification ID

Crystalline structure (74E15)

Related Items (4)

Large scale \textit{ab-initio} simulations of dislocations ⋮ Spectral quadrature for the first principles study of crystal defects: application to magnesium ⋮ A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods ⋮ Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures

Uses Software

• CASTEP

Cites Work

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• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• The Compressibility of Media under Extreme Pressures
• An analysis of the quasicontinuum method

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