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dc.contributor.author Hu, X
dc.contributor.author Yang, W
dc.coverage.spatial United States
dc.date.accessioned 2011-04-15T16:46:50Z
dc.date.issued 2010-02-07
dc.identifier http://www.ncbi.nlm.nih.gov/pubmed/20136307
dc.identifier.citation J Chem Phys, 2010, 132 (5), pp. 054109 - ?
dc.identifier.uri http://hdl.handle.net/10161/3375
dc.description.abstract Based on Pulay's direct inversion iterative subspace (DIIS) approach, we present a method to accelerate self-consistent field (SCF) convergence. In this method, the quadratic augmented Roothaan-Hall (ARH) energy function, proposed recently by Høst and co-workers [J. Chem. Phys. 129, 124106 (2008)], is used as the object of minimization for obtaining the linear coefficients of Fock matrices within DIIS. This differs from the traditional DIIS of Pulay, which uses an object function derived from the commutator of the density and Fock matrices. Our results show that the present algorithm, abbreviated ADIIS, is more robust and efficient than the energy-DIIS (EDIIS) approach. In particular, several examples demonstrate that the combination of ADIIS and DIIS ("ADIIS+DIIS") is highly reliable and efficient in accelerating SCF convergence.
dc.format.extent 054109 - ?
dc.language ENG
dc.language.iso en_US en_US
dc.relation.ispartof J Chem Phys
dc.relation.isversionof 10.1063/1.3304922
dc.subject Acceleration
dc.subject Biophysics
dc.subject Computer Simulation
dc.subject Equipment Design
dc.subject Image Interpretation, Computer-Assisted
dc.subject Protein Conformation
dc.subject Quantum Theory
dc.title Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.
dc.type Journal Article
dc.description.version Version of Record en_US
duke.date.pubdate 2010-2-7 en_US
duke.description.endpage 54109 en_US
duke.description.issue 5 en_US
duke.description.startpage 54109 en_US
duke.description.volume 132 en_US
dc.relation.journal Journal of Chemical Physics en_US
pubs.author-url http://www.ncbi.nlm.nih.gov/pubmed/20136307
pubs.issue 5
pubs.organisational-group /Duke
pubs.organisational-group /Duke/Institutes and Provost's Academic Units
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives/Energy Initiative
pubs.organisational-group /Duke/Trinity College of Arts & Sciences
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Chemistry
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Physics
pubs.publication-status Published
pubs.volume 132
dc.identifier.eissn 1089-7690

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