DocumentCode
1887569
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
fYear
1994
fDate
23-25 May 1994
Firstpage
710
Lastpage
717
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;
fLanguage
English
Publisher
ieee
Conference_Titel
Scalable High-Performance Computing Conference, 1994., Proceedings of the
Conference_Location
Knoxville, TN
Print_ISBN
0-8186-5680-8
Type
conf
DOI
10.1109/SHPCC.1994.296711
Filename
296711
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