Parallel Calculation of the Electron Correlation Energy

Autores UPV
Año
Revista OAlib (Online)

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.