On the use of symmetry in SCF caclulations. The case of fullerenes and nanotubes
| Autor: | R. Dovesi, Anna Maria Ferrari, Roberto Orlando, M. De La Pierre, Claudio M. Zicovich-Wilson, Yves Noël |
|---|---|
| Přispěvatelé: | Centro de Investigation en Ciencias-(IICBA), Universidad Autonoma del Estado de Morelos (UAEM), Pétrologie, géochimie, minéralogie magmatiques (PGM2), Institut des Sciences de la Terre de Paris (iSTeP), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), Dipartimento di Chimica, Universita di Torino and NIS |
| Jazyk: | angličtina |
| Rok vydání: | 2012 |
| Předmět: |
Fullerene
010304 chemical physics CPU time [SDU.STU]Sciences of the Universe [physics]/Earth Sciences 010402 general chemistry 01 natural sciences Symmetry (physics) Square (algebra) 0104 chemical sciences Fock space Reciprocal lattice Fock matrix Ab initio quantum chemistry methods Quantum mechanics 0103 physical sciences ComputingMilieux_MISCELLANEOUS Mathematics |
| Zdroj: | AIP Conference Proceedings AIP Conference Proceedings, American Institute of Physics, 2012, 1456, pp.248-255. ⟨10.1063/1.4730666⟩ AIP Conference Proceedings, 2012, 1456, pp.248-255. ⟨10.1063/1.4730666⟩ |
| ISSN: | 0094-243X 1551-7616 |
| DOI: | 10.1063/1.4730666⟩ |
| Popis: | The way point symmetry can be exploited to reduce the computational cost (CPU time and memory allocation) in SCF ab initio calculations is discussed. Crucial for the CPU time are the calculation of the mono-and bi-electronic integrals and the diagonalization of the Fock matrix at selected points in reciprocal space; as regards memory allocation, the full square density and Fock matrices must be avoided. Quantitative examples are given in the case of high symmetry compounds such as carbon fullerenes and nanotubes. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|