Gradient Type Optimization Methods For Electronic Structure Calculations
Gradient Type Optimization Methods For Electronic Structure Calculations
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Author / Creator
Zhang, Xin , Zhu, Jinwei , Wen, Zaiwen and Zhou, Aihui
Publisher
Philadelphia: Society for Industrial and Applied Mathematics
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Language
English
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Publisher
Philadelphia: Society for Industrial and Applied Mathematics
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Scope and Contents
Contents
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or a direct minimization problem. The most widely used approach for solving the former is the so-called self-consistent field (SCF) iteration. A common observation is that the convergence of SCF is not clear theoretically, whi...
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Full title
Gradient Type Optimization Methods For Electronic Structure Calculations
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Record Identifier
TN_cdi_proquest_miscellaneous_1541435806
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_miscellaneous_1541435806
Other Identifiers
ISSN
1064-8275
E-ISSN
1095-7197
DOI
10.1137/130932934
