期刊
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
卷 55, 期 4, 页码 669-696出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jmps.2006.09.011
关键词
finite elements; density functional theory (DFT); variational calculus; Gamma-convergence
We propose an approach to perform orbital-free density functional theory calculations in a nonperiodic setting using the finite-element method. We consider this a step towards constructing a seamless multi-scale approach for studying defects like vacancies, dislocations and cracks that require quantum mechanical resolution at the core and are sensitive to long range continuum stresses. In this paper, we describe a local real-space variational formulation for orbital-free density functional theory, including the electrostatic terms and prove existence results. We prove the convergence of the finite-element approximation including numerical quadratures for our variational formulation. Finally, we demonstrate our method using examples. (c) 2006 Elsevier Ltd. All rights reserved.
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