Scalable correlated electronic structure theory

Mark S. Gordon, Klaus Ruedenberg, Michael W. Schmidt, Laimis Bytautas, Timothy J. Dudley, Takeshi Nagata, Ryan Olson, Sergey Varganov

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The approach taken in Ames to advance high-level electronic structure theory has been a combination of the development and implementation of new and novel methods with the continuing development of strategies to optimize scalable computing. This work summarizes advances on both fronts. Several new methods have been implemented under the Distributed Data Interface (DDI), most recently including analytic Hessians for both Hatree- Fock and CASSCF (complete active space self-consistent field) wavefunctions, gradients for restricted open shell second order perturbation theory, and the fragment molecular orbital method (FMO). Exciting new method developments include the FMO method and the CEEIS (Correlation Energy Extrapolation by Intrinsic Scaling) method for efficiently approaching the exact energy for atomic and molecular systems.

Original languageEnglish (US)
Article number032
Pages (from-to)229-233
Number of pages5
JournalJournal of Physics: Conference Series
Volume46
Issue number1
DOIs
StatePublished - Oct 1 2006
Externally publishedYes

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