Energy decompositions according to physical space partitioning schemes
This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bon...
Guardado en:
| Autor principal: | |
|---|---|
| Publicado: |
2005
|
| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v122_n7_p_Alcoba http://hdl.handle.net/20.500.12110/paper_00219606_v122_n7_p_Alcoba |
| Aporte de: |
| id |
paper:paper_00219606_v122_n7_p_Alcoba |
|---|---|
| record_format |
dspace |
| spelling |
paper:paper_00219606_v122_n7_p_Alcoba2023-06-08T14:44:08Z Energy decompositions according to physical space partitioning schemes Bochicchio, Roberto Carlos Chemical picture Computational costs Energy decomposition Physical space partitioning schemes Algorithms Atoms Chemical bonds Computational methods Costs Decomposition Energy management Molecular dynamics This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bondings among the atoms which compose the system. Our algorithms can be applied at any level of theory (correlated or uncorrelated wave functions). The results reported here, obtained at the Hartree-Fock level in selected molecules, show a good agreement with the chemical picture of molecules and require a low computational cost in comparison with other previously reported decompositions. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2005 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v122_n7_p_Alcoba http://hdl.handle.net/20.500.12110/paper_00219606_v122_n7_p_Alcoba |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Chemical picture Computational costs Energy decomposition Physical space partitioning schemes Algorithms Atoms Chemical bonds Computational methods Costs Decomposition Energy management Molecular dynamics |
| spellingShingle |
Chemical picture Computational costs Energy decomposition Physical space partitioning schemes Algorithms Atoms Chemical bonds Computational methods Costs Decomposition Energy management Molecular dynamics Bochicchio, Roberto Carlos Energy decompositions according to physical space partitioning schemes |
| topic_facet |
Chemical picture Computational costs Energy decomposition Physical space partitioning schemes Algorithms Atoms Chemical bonds Computational methods Costs Decomposition Energy management Molecular dynamics |
| description |
This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bondings among the atoms which compose the system. Our algorithms can be applied at any level of theory (correlated or uncorrelated wave functions). The results reported here, obtained at the Hartree-Fock level in selected molecules, show a good agreement with the chemical picture of molecules and require a low computational cost in comparison with other previously reported decompositions. |
| author |
Bochicchio, Roberto Carlos |
| author_facet |
Bochicchio, Roberto Carlos |
| author_sort |
Bochicchio, Roberto Carlos |
| title |
Energy decompositions according to physical space partitioning schemes |
| title_short |
Energy decompositions according to physical space partitioning schemes |
| title_full |
Energy decompositions according to physical space partitioning schemes |
| title_fullStr |
Energy decompositions according to physical space partitioning schemes |
| title_full_unstemmed |
Energy decompositions according to physical space partitioning schemes |
| title_sort |
energy decompositions according to physical space partitioning schemes |
| publishDate |
2005 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v122_n7_p_Alcoba http://hdl.handle.net/20.500.12110/paper_00219606_v122_n7_p_Alcoba |
| work_keys_str_mv |
AT bochicchiorobertocarlos energydecompositionsaccordingtophysicalspacepartitioningschemes |
| _version_ |
1768544164202414080 |