Parallel Calculation of the Electron Correlation Energy - Open Access Library Journal

OALibJ > Vol.1 No.2, May 2014

Open Access Library Journal

Volume 1, Issue 2 (May 2014)

ISSN Print: 2333-9705 ISSN Online: 2333-9721

Google-based Impact Factor: 0.73 Citations

Parallel Calculation of the Electron Correlation Energy ()

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DOI: 10.4236/oalib.1100411 3,869 Downloads 4,422 Views

Author(s)

E. Ramos

Affiliation(s)

Departamento de Sistemas Informáticos y Computación, Universitat Politècnica de València, Valencia, Spain.

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.

KEYWORDS

Electron Correlation Energy, Chemical Molecular Properties Chemical Computation, Large-Scale Eigenvalue Problem, SLEPc, PETSc, Message-Passing Parallelization, MPI

Share and Cite:

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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