(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