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Article Dans Une Revue Wiley Interdisciplinary Reviews: Computational Molecular Science Année : 2016

Challenges in large scale quantum mechanical calculations

Résumé

During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.
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hal-02072588 , version 1 (22-07-2024)

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Laura Ratcliff, Stephan Mohr, Georg Huhs, Thierry Deutsch, Michel Masella, et al.. Challenges in large scale quantum mechanical calculations. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2016, 7 (1), pp.e1290. ⟨10.1002/wcms.1290⟩. ⟨hal-02072588⟩
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