Development of New Parameters for SEMO Methods for Transition Metals and Thorium

David Dixon, University of Alabama

Usage Details

Jeff Hammond, Murat Keceli, David Dixon, Kanchana Thanthiriwatte, Edward Garner, Virgil Jackson, Shengjie Zhang, Monica Vasiliu, Mariano Mendez, Zongtang Fang, Alvaro Vazquez Mayagoitia

The Blue Waters allocation will be used to develop reliable semi-empirical molecular orbital (SEMO) PM6 parameters for the transition metals and thorium. The Feller-Peterson-Dixon (FPD) approach will be used to obtain structural, thermodynamic, and vibrational information for the improved parameterization of the transition metals and thorium. The CCSD(T) calculations with the large basis sets needed to converge to the complete basis set limit for reliable predictions will use NWChem which requires the substantial computational resources provided by Blue Waters, especially the large memory per node. The new parameters will be used enable the discovery of new synthesis pathways for inorganic materials through simulations involving thousands of atoms. The ability to improve materials synthesis using computational methods is directly related to the White House’s Materials Genome Initiative.

http://chemistry.ua.edu/faculty_profiles/david-a-dixon/