APPLICATION OF AN OPTIMIZATION TECHNIQUE TO THE DISCRETIZED VERSION OF THE GRIFFIN-HILL-WHEELER-HARTREE-FOCK EQUATIONS

dc.creatorCUSTODIO, R
dc.creatorGIORDAN, M
dc.creatorMORGON, NH
dc.creatorGODDARD, JD
dc.date1992
dc.dateMAY 5
dc.date2014-12-16T11:32:57Z
dc.date2015-11-26T17:52:08Z
dc.date2014-12-16T11:32:57Z
dc.date2015-11-26T17:52:08Z
dc.date.accessioned2018-03-29T00:35:34Z
dc.date.available2018-03-29T00:35:34Z
dc.identifierInternational Journal Of Quantum Chemistry. John Wiley & Sons Inc, v. 42, n. 3, n. 411, n. 423, 1992.
dc.identifier0020-7608
dc.identifierWOS:A1992HK10300003
dc.identifier10.1002/qua.560420304
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/54725
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/54725
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/54725
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1290159
dc.descriptionApplication of the SIMPLEX optimization method to define the mesh of the discretized version of the Griffin-Hill-Wheeler-Hartree-Fock (GHWHF) equations was studied. Improved discretization parameters with respect to the original method were obtained for atomic systems with two or four electrons and for the H-2 molecule. For the atomic systems, the following correlations between the discretization parameters and the total energy were found: N = a . ln(DELTA-E) + b; OMEGA(0) = a'. ln(DELTA-OMEGA) + a"; and ln(DELTA-OMEGA) = b' . ln(N) + b". These equations provide a systematic procedure to reach a desired degree of accuracy in the energy for the atomic systems studied as well as to fix the basis set to be employed. These equations are similar to those found earlier for even-tempered basis sets and permit the establishment of a relationship between the two methods. The even-tempered method is also an approximate solution of the GHWHF equations. The optimized integral discretized basis is more efficient in representing small basis sets for atoms and the basis for the hydrogen molecule in comparison to the even-tempered one. The optimization procedure was successfully applied to generate the universal basis for the atomic systems studied.
dc.description42
dc.description3
dc.description411
dc.description423
dc.languageen
dc.publisherJohn Wiley & Sons Inc
dc.publisherNew York
dc.relationInternational Journal Of Quantum Chemistry
dc.relationInt. J. Quantum Chem.
dc.rightsfechado
dc.rightshttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dc.sourceWeb of Science
dc.subjectBasis-sets
dc.subjectMolecular Calculations
dc.subjectOrbital Bases
dc.subjectAtoms
dc.subjectH-2+
dc.titleAPPLICATION OF AN OPTIMIZATION TECHNIQUE TO THE DISCRETIZED VERSION OF THE GRIFFIN-HILL-WHEELER-HARTREE-FOCK EQUATIONS
dc.typeArtículos de revistas


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