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(emsl3410) Relativistic many-electron theories


EMSL Project ID
3410

Abstract

We propose to develop a series of highly accurate electron correlation theories (configuration interaction theory upto CISDTQ, coupled-cluster theory upto CCSDTQ, many-body perturbation theory upto MBPT4) for relativistic two- (Douglas-Kroll second- and third-order approximation) and four-component (Dirac-Hartree-Fock approximation) wave functions within UTChem and/or NWChem and perform accurate benchmark calculations for diatomic and triatomic molecules containing heavy elements on a massively parallel supercomputer. We plan to invoke an artificial intelligence program TCE to automatically derive and parallel implement these complex theories.

Project Details

Project type
Capability Research
Start Date
2003-02-26
End Date
2004-03-05
Status
Closed

Team

Principal Investigator

So Hirata
Institution
University of Illinois at Urbana-Champaign

Team Members

Alexander Auer
Institution
Technical University Chemnitz

Martinus Nooijen
Institution
University of Waterloo

Robert Harrison
Institution
University of Tennessee

Takeshi Yanai
Institution
Institute for Molecular Science

Related Publications

Automated derivation and parallel implementation of combined coupled-cluster and many-body perturbation theories
Hirata S. 2003. "Tensor contraction engine: Abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories." Journal of Physical Chemistry A 107(46):9887-9897.
Hirata S. 2004. "Higher-Order Equation-of-Motion Coupled-Cluster Methods." Journal of Chemical Physics 121(1):51-59.
Hirata S. 2005. " Third- and Fourth-Order Perturbation Corrections to Excitation Energies from Configuration Interaction Singles." Journal of Chemical Physics 122:094105-094115.
Hirata S, P Fan, AA Auer, M Nooijen, and P Piecuch. 2004. "Combined Coupled-Cluster and Many-body Perturbation Theories: Automated Derivation and Parallel Implementation." Journal of Chemical Physics 121(24):12197-12207.
Hirata S, T Yanai, WA De Jong, T Nakajima, and K Hirao. 2004. "Third-order Douglas-Kroll Relativistic Coupled-Cluster Theory through Connected Single, Double, Triple, and Quadruple Substitutions: Applications to Diatomic and Triatomic Hydrides." Journal of Chemical Physics 120(7):3297-3310.