TITLE:
Parallel Calculation of the Electron Correlation Energy
AUTHORS:
E. Ramos
KEYWORDS:
Electron Correlation Energy, Chemical Molecular Properties Chemical Computation, Large-Scale Eigenvalue Problem, SLEPc, PETSc, Message-Passing Parallelization, MPI
JOURNAL NAME:
Open Access Library Journal,
Vol.1 No.2,
May
28,
2014
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.