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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26472
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|a eng
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|a Mrovec, Martin
|e verfasserin
|4 aut
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|a A diagonalization-free optimization algorithm for solving Kohn-Sham equations of closed-shell molecules
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|c 2021
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 29.01.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 Wiley Periodicals LLC.
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|a A local optimization algorithm for solving the Kohn-Sham equations is presented. It is based on a direct minimization of the energy functional under the equality constraints representing the Grassmann Manifold. The algorithm does not require an eigendecomposition, which may be advantageous in large-scale computations. It is optimized to reduce the number of Kohn-Sham matrix evaluations to one per iteration to be competitive with standard self-consistent field (SCF) approach accelerated by direct inversion of the iterative subspace (DIIS). Numerical experiments include a comparison of the algorithm with DIIS. A high reliability of the algorithm is observed in configurations where SCF iterations fail to converge or find a wrong solution corresponding to a stationary point different from the global minimum. The local optimization algorithm itself does not guarantee that the found minimum is global. However, a randomization of the initial approximation shows a convergence to the right minimum in the vast majority of cases
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|a Journal Article
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|a Grassmann manifold
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| 650 |
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4 |
|a Kohn-Sham equations
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| 650 |
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|a constrained optimization
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| 650 |
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|a local minimizer
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| 650 |
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4 |
|a tangent set projection
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| 700 |
1 |
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|a Berger, J A
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 7 vom: 15. März, Seite 492-504
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:42
|g year:2021
|g number:7
|g day:15
|g month:03
|g pages:492-504
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.26472
|3 Volltext
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