| dc.creator | Custodio, Rogerio | |
| dc.creator | Custodio, Mauricio Ramalho | |
| dc.creator | Creatto, Eduardo Jose | |
| dc.date | 2012 | |
| dc.date | 2013-09-19T18:06:11Z | |
| dc.date | 2016-07-01T12:54:32Z | |
| dc.date | 2013-09-19T18:06:11Z | |
| dc.date | 2016-07-01T12:54:32Z | |
| dc.date.accessioned | 2018-03-29T01:53:50Z | |
| dc.date.available | 2018-03-29T01:53:50Z | |
| dc.identifier | Quimica Nova. Soc Brasileira Quimica, v.35, n.10, p.2076-2082, 2012 | |
| dc.identifier | 0100-4042 | |
| dc.identifier | WOS:000311052300032 | |
| dc.identifier | http://www.repositorio.unicamp.br/jspui/handle/REPOSIP/1959 | |
| dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/1959 | |
| dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1308497 | |
| dc.description | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
| dc.description | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
| dc.description | SOLVING THE SCHRODINGER EQUATION USING FUNDAMENTAL NUMERICAL PROCEDURES. A combination of the variational principle, expectation value and Quantum Monte Carlo method is used to solve the Schrodinger equation for some simple systems. The results are accurate and the simplicity of this version of the Variational Quantum Monte Carlo method provides a powerful tool to teach alternative procedures and fundamental concepts in quantum chemistry courses. Some numerical procedures are described in order to control accuracy and computational efficiency. The method was applied to the ground state energies and a first attempt to obtain excited states is described. | |
| dc.description | 35 | |
| dc.description | 10 | |
| dc.description | 2076 | |
| dc.description | 2082 | |
| dc.description | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
| dc.description | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
| dc.language | por | |
| dc.publisher | Soc Brasileira Quimica | |
| dc.publisher | Sao Paulo | |
| dc.publisher | Brazil | |
| dc.relation | Quimica Nova | |
| dc.rights | aberto | |
| dc.source | WOS | |
| dc.subject | Variational Monte Carlo | |
| dc.subject | expectation value | |
| dc.subject | fundamental and excited states | |
| dc.subject | MONTE-CARLO METHOD | |
| dc.subject | SIMULATION | |
| dc.title | SOLVING THE SCHRODINGER EQUATION USING FUNDAMENTAL NUMERICAL PROCEDURES | |
| dc.type | Artículos de revistas | |
