Comparison of self-consistent field convergence acceleration techniques
| dc.citation.articleNumber | 54110 | en_US |
| dc.citation.issueNumber | 5 | en_US |
| dc.citation.journalTitle | The Journal of Chemical Physics | en_US |
| dc.citation.volumeNumber | 137 | en_US |
| dc.contributor.author | Garza, Alejandro J. | en_US |
| dc.contributor.author | Scuseria, Gustavo E. | en_US |
| dc.date.accessioned | 2017-05-03T21:11:46Z | en_US |
| dc.date.available | 2017-05-03T21:11:46Z | en_US |
| dc.date.issued | 2012 | en_US |
| dc.description.abstract | The recently proposed ADIIS and LIST methods for accelerating self-consistent field (SCF) convergence are compared to the previously proposed energy-DIIS (EDIIS) + DIIS technique. We here show mathematically that the ADIIS functional is identical to EDIIS for Hartree-Fock wavefunctions. Convergence failures of EDIIS + DIIS reported in the literature are not reproduced with our codes. We also show that when correctly implemented, the EDIIS + DIIS method is generally better than the LIST methods, at least for the cases previously examined in the literature. We conclude that, among the family of DIIS methods, EDIIS + DIIS remains the method of choice for SCF convergence acceleration. | en_US |
| dc.identifier.citation | Garza, Alejandro J. and Scuseria, Gustavo E.. "Comparison of self-consistent field convergence acceleration techniques." <i>The Journal of Chemical Physics,</i> 137, no. 5 (2012) American Institute of Physics: https://doi.org/10.1063/1.4740249. | en_US |
| dc.identifier.doi | https://doi.org/10.1063/1.4740249 | en_US |
| dc.identifier.uri | https://hdl.handle.net/1911/94152 | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | American Institute of Physics | en_US |
| dc.rights | Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. | en_US |
| dc.title | Comparison of self-consistent field convergence acceleration techniques | en_US |
| dc.type | Journal article | en_US |
| dc.type.dcmi | Text | en_US |
| dc.type.publication | publisher version | en_US |
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