Summary
We describe a domain decomposition approach applied to the specific context of electronic structure calculations. The approach has been introduced in [BCHL07]. We survey here the computational context, and explain the peculiarities of the approach as compared to problems of seemingly the same type in other engineering sciences. Improvements of the original approach presented in [BCHL07], including algorithmic refinements and effective parallel implementation, are included here. Test cases supporting the interest of the method are also reported.
It is our pleasure and an honor to dedicate this contribution to Olivier Pironneau, on the occasion of his sixtieth birthday. With admiration, respect and friendship.
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Bencteux, G., Barrault, M., Cancès, E., Hager, W.W., Le Bris, C. (2008). Domain Decomposition and Electronic Structure Computations: A Promising Approach. In: Glowinski, R., Neittaanmäki, P. (eds) Partial Differential Equations. Computational Methods in Applied Sciences, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-8758-5_8
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