On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters
The static electric dipole polarizability of small Si clusters was investigated. The methods used were based on different techniques to calculate the polarizability. Thus, some methods used the higher-order finite-difference pseudopotential, while others have employed an all-electron approach. The r...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v117_n24_p11158_Bazterra |
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todo:paper_00219606_v117_n24_p11158_Bazterra2023-10-03T14:24:02Z On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters Bazterra, V.E. Caputo, M.C. Ferraro, M.B. Fuentealba, P. Density functional theory Finite difference pseudopotential Local density approximation method Silicon isomers Static dipole polarizability Approximation theory Atoms Calculations Electronic structure Finite difference method Genetic algorithms Isomers Molecular dynamics Permittivity Probability density function Silicon Statistical methods Electrostatics The static electric dipole polarizability of small Si clusters was investigated. The methods used were based on different techniques to calculate the polarizability. Thus, some methods used the higher-order finite-difference pseudopotential, while others have employed an all-electron approach. The results show that B3PW91 combined with pseudo-potential and a suitable basis set was a very powerful method to reproduce the polarizabilities of Sin clusters with size range n=1-8. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v117_n24_p11158_Bazterra |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Density functional theory Finite difference pseudopotential Local density approximation method Silicon isomers Static dipole polarizability Approximation theory Atoms Calculations Electronic structure Finite difference method Genetic algorithms Isomers Molecular dynamics Permittivity Probability density function Silicon Statistical methods Electrostatics |
| spellingShingle |
Density functional theory Finite difference pseudopotential Local density approximation method Silicon isomers Static dipole polarizability Approximation theory Atoms Calculations Electronic structure Finite difference method Genetic algorithms Isomers Molecular dynamics Permittivity Probability density function Silicon Statistical methods Electrostatics Bazterra, V.E. Caputo, M.C. Ferraro, M.B. Fuentealba, P. On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters |
| topic_facet |
Density functional theory Finite difference pseudopotential Local density approximation method Silicon isomers Static dipole polarizability Approximation theory Atoms Calculations Electronic structure Finite difference method Genetic algorithms Isomers Molecular dynamics Permittivity Probability density function Silicon Statistical methods Electrostatics |
| description |
The static electric dipole polarizability of small Si clusters was investigated. The methods used were based on different techniques to calculate the polarizability. Thus, some methods used the higher-order finite-difference pseudopotential, while others have employed an all-electron approach. The results show that B3PW91 combined with pseudo-potential and a suitable basis set was a very powerful method to reproduce the polarizabilities of Sin clusters with size range n=1-8. |
| format |
JOUR |
| author |
Bazterra, V.E. Caputo, M.C. Ferraro, M.B. Fuentealba, P. |
| author_facet |
Bazterra, V.E. Caputo, M.C. Ferraro, M.B. Fuentealba, P. |
| author_sort |
Bazterra, V.E. |
| title |
On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters |
| title_short |
On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters |
| title_full |
On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters |
| title_fullStr |
On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters |
| title_full_unstemmed |
On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters |
| title_sort |
on the theoretical determination of the static dipole polarizability of intermediate size silicon clusters |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v117_n24_p11158_Bazterra |
| work_keys_str_mv |
AT bazterrave onthetheoreticaldeterminationofthestaticdipolepolarizabilityofintermediatesizesiliconclusters AT caputomc onthetheoreticaldeterminationofthestaticdipolepolarizabilityofintermediatesizesiliconclusters AT ferraromb onthetheoreticaldeterminationofthestaticdipolepolarizabilityofintermediatesizesiliconclusters AT fuentealbap onthetheoreticaldeterminationofthestaticdipolepolarizabilityofintermediatesizesiliconclusters |
| _version_ |
1782025395099402240 |