Dr. Eduard Matito

Quantum Chemistry


Test activity in Mare Nostrum

Posted on January 11, 2010 at 7:14 PM

After the sucess of the approach developed for benchmark calculations of two- and three-electron harmonium atoms, we decided we needed supercomputing facilities in order to carry out the calculation of four- and five-electron species. Thus, we have just submitted a 'test activity' to the Mare Nostrum to demonstrate the parallelizability of our code.

The code uses appropiate extrapolation schemes, full configuration interaction (FCI) calculations employing systematic sequences of spherical Gaussian primitives with even-tempered exponents shared by functions of different angular momenta. It affords ground-state energies of the two- and three-electron harmonium atoms with a few-micro-Hartree accuracy that is sufficient for calibration and benchmarking of approximate electron correlation theories of quantum chemistry. This work (Matito, Cioslowski, Vyboishchikov) has been submitted to publication.

Categories: None