Parallel Calculation of the Electron Correlation Energy
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 importan...
| Author: | |
|---|---|
| Format: | article |
| Publication Date: | 2014 |
| Country: | España |
| Institution: | Universitat Politècnica de València (UPV) |
| Repository: | RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia |
| Language: | English |
| OAI Identifier: | oai:riunet.upv.es:10251/61401 |
| Online Access: | https://riunet.upv.es/handle/10251/61401 |
| Access Level: | Open access |
| Keyword: | Electron Correlation Energy Chemical Molecular Properties Chemical Computation Large-Scale Eigenvalue Problem SLEPc PETSc Message-Passing Parallelization MPI CIENCIAS DE LA COMPUTACION E INTELIGENCIA ARTIFICIAL LENGUAJES Y SISTEMAS INFORMATICOS |
| Summary: | 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. |
|---|