PORTING OF PSGVB ELECTRONIC STRUCTURE CODE TO SP2

Columbia Univ New York Morningside, New York NY

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Abstract

Thegoalofthisprojectistocompletetheparallelizationof the PSGVB electronic structure code on the IBM SP2. Considerable progress has been made in parallelizing the Hartree-Fock and LMP2 functionalities of PSGVB. Future work will involve improving efficiency and adding more functionalities such as the GVB, GVB-RCI, GBV-RCI-MP2, and DFT methodologies.