Title :
Quantum modeling of lanthanide complexes on parallel supercomputers
Author :
Cundari, Thomas R. ; Strohecker, Lynn A.
Author_Institution :
Dept. of Chem., Memphis State Univ., TN, USA
Abstract :
Lanthanide chemistry is of growing importance in a variety of catalytic and advanced materials applications. The paper describes preliminary efforts towards the quantum modeling of lanthanide complexes. Previous work on atomic systems is extended to molecular complexes. The efficiency of improved methods (effective core potentials) and parallel algorithms are investigated for addressing the chemistry of these neglected, but increasingly important elements
Keywords :
chemistry computing; digital simulation; modeling; parallel algorithms; physical chemistry; rare earth compounds; rare earth metals; advanced materials applications; chemistry computing; lanthanide chemistry; lanthanide complexes; molecular complexes; parallel algorithms; parallel supercomputers; quantum modeling; Chemical elements; Chemistry; Electrons; Environmental economics; Fuel economy; Global warming; Methanol; Natural gas; Parallel algorithms; Supercomputers;
Conference_Titel :
Scalable High-Performance Computing Conference, 1994., Proceedings of the
Conference_Location :
Knoxville, TN
Print_ISBN :
0-8186-5680-8
DOI :
10.1109/SHPCC.1994.296711
