A proposed parametric quantum method based on q-exponential functions
| Autor: | Alexander Peraza, Fernando Ruette |
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| Rok vydání: | 2012 |
| Předmět: | |
| Zdroj: | Journal of Computational Methods in Sciences and Engineering. 12:423-439 |
| ISSN: | 1875-8983 1472-7978 |
| DOI: | 10.3233/jcm-120431 |
| Popis: | Fundamental issues of quantum chemistry related with parametric quantum methods PQMs, such as, set of elementary functionals SEF, exact energy functional, and minimax principle MMP are discussed in terms of elementary functionals EF. In this work, it is shown the possibility of PQM development based on two-centers parametric elementary functionals PEFs obtained from simulation of analytical EFs, using q-exponential QE type functions. All electrons are included and NDO approximations are not considered. Comparison between analytical and PEF for H-H, C-C and C-H pairs of atoms are performed and very reasonable modeling of intraatomic H_{core} IH, electron-nucleus potential V, overlap S, and Coulomb two-center G integrals were obtained. Four-and three-center are proposed to be calculated by Mayer's partition energy MPE approximation in terms of one-and two-centers PEFs. Trials for small molecules using PEFs and for MPE approach are presented and a scheme for a new PQM is proposed. |
| Databáze: | OpenAIRE |
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