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Parallel Calculation of the Electron Correlation Energy

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DOI: 10.4236/oalib.1100411    3,702 Downloads   3,990 Views  
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ABSTRACT

Calculation of electron correlation energy in molecules involves a very important computational effort, even in the simplest cases. Nowadays, using the new parallel libraries (PETSc and SLEPc) and MPI, we can resolve this calculation faster and with very big molecules. This result is a very important advance in chemical computation.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

Ramos, E. (2014) Parallel Calculation of the Electron Correlation Energy. Open Access Library Journal, 1, 1-15. doi: 10.4236/oalib.1100411.

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