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EXISTENCE AND CONVERGENCE RESULTS FOR THE GALERKIN APPROXIMATION OF AN ELECTRONIC DENSITY FUNCTIONAL

Abstract:

We formulate and analyze a model for the study of finite clusters of atoms or localized defects in infinite crystals based on orbital-free density functional theory. We show that the resulting constrained optimization problem has a minimizer and we provide a careful analysis of the solvability of the associated Euler-Lagrange equation. Based on these results, and using tools from saddle-point theory and nonlinear analysis, we then show that a Galerkin discretization has a solution that conver...

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Publication status:
Published

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Publisher copy:
10.1142/S021820251000491X
Journal:
MATHEMATICAL MODELS and METHODS IN APPLIED SCIENCES More from this journal
Volume:
20
Issue:
12
Pages:
2237-2265
Publication date:
2010-12-01
DOI:
EISSN:
1793-6314
ISSN:
0218-2025
Language:
English
Keywords:
Pubs id:
pubs:118100
UUID:
uuid:fe4d3783-e80a-4955-aa4a-732a190e72e0
Local pid:
pubs:118100
Source identifiers:
118100
Deposit date:
2012-12-19

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