On the equivalence of LIST and DIIS methods for convergence acceleration

Journal Article · Tue Apr 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4919283· OSTI ID:22415696

Garza, Alejandro J. ^[1]; Scuseria, Gustavo E. ^[2]

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1. Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States)
2. Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

• OSTI ID: 22415696
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACCELERATION
CHEMISTRY
CONVERGENCE
ELECTRONIC STRUCTURE
EXTRAPOLATION
PERFORMANCE
SELF-CONSISTENT FIELD
VECTORS