(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
Released Data Link
Team
Principal Investigator
Team Members
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.