Electronic Structure Calculations Using Self-Adaptive Multiscale Voronoi Basis Functions |
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| Authors: | G De Fabritiis S Succi P V Coveney |
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| Institution: | (1) Centre for Computational Science, Queen Mary, University of London, London, E1 4NS, United Kingdom;(2) Istituto per le Applicazioni del Calcolo (IAC CNR), Viale del Policlinico 137, Rome, 00161, Italy |
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| Abstract: | The multiscale self-adaptivity of Voronoi basis functions is currently proving to be useful for the simulation of complex fluid systems involving structures on a number of distinct lengthscales. In this paper, we explore the possibility of extending the use of such multiscale basis functions to the framework of density functional theoretic electronic structure computations. |
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| Keywords: | electronic structure theory multiscale modelling self-adaptive mesh |
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