articleTop 10% cited
Improved <scp>SCF</scp> convergence acceleration
Journal of Computational Chemistry · 1982 · Vol. 3(4) · pp. 556–560
P. Pulay✉(Eötvös Loránd University)
Abstract
Abstract An improved version of the direct inversion in the iterative subspace algorithm is developed. The method is significantly more efficient than the previous version, and is applicable to intrinsically divergent or slowly convergent cases. Comparisons indicate that the method is superior to the recently proposed quadratically convergent ( QC – SCF ) method of Bacskay.
Advanced Adaptive Filtering TechniquesMatrix Theory and AlgorithmsImage and Signal Denoising MethodsQuadratic growthConvergence (economics)AccelerationSubspace topologyApplied mathematicsAlgorithmComputer scienceMathematicsMathematical optimizationPhysics
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References
Convergence acceleration of iterative sequences. the case of scf iteration
Chemical Physics Letters · 1980 · 2,552 citations
<i>Methods of Molecular Quantum Mechanics</i>
Physics Today · 1971 · 1,623 citations
A quadratically convergent Hartree—Fock (QC-SCF) method. Application to closed shell systems
Chemical Physics · 1981 · 433 citations
<i>Ab initio</i>calculation of force constants and equilibrium geometries in polyatomic molecules
Molecular Physics · 1969 · 2,366 citations
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