"http://www.isvav.cz/projectDetail.do?rowId=GA203/99/D009"^^ . "V\u00FDvoj stavov\u011B specifick\u00E9 multireferen\u010Dn\u00ED Brillouin-Wignerovy coupled cluster metody" . "Neuvedeno."@en . . . . . . "2008-05-19+02:00"^^ . "9"^^ . . "GA203/99/D009" . "9"^^ . "T\u011B\u017Ei\u0161t\u011B navrhovan\u00E9ho projektu je ve vytvo\u0159en\u00ED nov\u00E9 metody a obecn\u011B pou\u017Eiteln\u00E9ho efektivn\u00EDho po\u010D\u00EDta\u010Dov\u00E9ho programu na b\u00E1zi multireferen\u010Dn\u00ED coupled clusters (MR-CC) metody formulovan\u00E9 pomoc\u00ED Brillouin-Wignerovy poruchov\u00E9 teorie. Na rozd\u00EDl od dnes pou\u017E\u00EDvan\u00E9formulace CC metody, kter\u00E1 vyu\u017E\u00EDv\u00E1 Rayleighovy-Schroedingerovy poruchov\u00E9 teorie, Brillouin-Wignerova formulace MR-CC metody umo\u017E\u0148uje zjednodu\u0161en\u00ED komplikovan\u00FDch v\u00FDraz\u016F na tzv. stavov\u011B specifickou MR-CC metodu. Tento p\u0159\u00EDstup je podstatn\u011B jednodu\u0161\u0161\u00ED z v\u00FDpo\u010Detn\u00EDho hlediska a nab\u00EDz\u00ED se u n\u011Bj mo\u017Enost efektivn\u00ED implementace pro paraleln\u00ED po\u010D\u00EDta\u010De. Lze tedy o\u010Dek\u00E1vat, \u017Ee tuto metodu bude mo\u017Eno s \u00FAsp\u011Bchem pou\u017E\u00EDt i pro popis v\u00EDceatomov\u00FDch molekul, a to i v p\u0159\u00EDpadech, kter\u00E9 vy\u017Eaduj\u00ED v\u00EDce ne\u017E dv\u011B referen\u010Dn\u00ED konfigurace. V d\u016Fsledku toho, \u017Ee Brillouin-Wignerova formulace CC metody \u0159e\u0161\u00ED probl\u00E9my spojen\u00E9 s %22intruder stavy%22, o\u010Dek\u00E1v\u00E1me tak\u00E9 zlep\u0161en\u00ED konvergen\u010Dn\u00EDch vlastnost\u00ED nov\u00E9 metody oproti dnes pou\u017E\u00EDvan\u00FDm MR-CC metod\u00E1m. O\u010Dek\u00E1v\u00E1me, \u017Ee nov\u00E1 stavov\u011B specifick\u00E1" . "1"^^ . "Development of the state-specific multireference Brillouin-Wigner couled cluster metody"@en . "The main goal of this project is to create a new method and its general-purpose, effective implementation in a computer code, based on the multireference coupled cluster (MR-CC) method formulated in terms of the Brillouin-Wigner perturbation theory. In contrast to the Rayleigh-Schroedinger based CC formulation, which is in common use today, the Brillouin-Wigner approach to the MR-CC method allows for a simplification of the complicated expressions, yielding so called state-specific (single-root MR-CC method. This method is computationally much simpler and allows for a relatively straightforward parallelization. It can thus be expected, that it will be applicable to larger than biatomic molecules, even in the cases which require more than two referencconfiguration. Since the Brillouin-Wigner MR-CC method solves the intruder state problem, better convergence properties with respect to other MR-CC methods are expected. We expect also that the new state-specific MR-CC method will be suitable for"@en . . . "0"^^ . . "0"^^ . . . . . "Jeden z nejkvalitn\u011Bj\u0161\u00EDch grantov\u00FDch projekt\u016F, kter\u00E9 jsem kdy recenzoval. Vysoce nadpr\u016Fm\u011Brn\u00FD po\u010Det publikac\u00ED v presti\u017En\u00EDch mezin\u00E1rodn\u00EDch \u010Dasopisech. Zna\u010Dn\u00E1 pozornost byla v\u011Bnov\u00E1na v\u00FDchov\u011B student\u016F. I form\u00E1ln\u00ED str\u00E1nka d\u00EDl\u010D\u00EDch zpr\u00E1v a z\u00E1v\u011Bre\u010Dn\u00E9 zpr\u00E1vy je p\u0159"@cs . . .