| Texto completo | |
| Autor(es): Mostrar menos - |
Plasser, Felix
;
Lischka, Hans
;
Shepard, Ron
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Szalay, Peter G.
;
Pitzer, Russell M.
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Alves, Rodolpho L. R.
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Aquino, Adelia J. A.
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Autschbach, Jochen
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Barbatti, Mario
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Carvalho, Jhonatas R.
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Chagas, Julio C. V.
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Gonzalez, Leticia
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Hansen, Andreas
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Jayee, Bhumika
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Kertesz, Miklos
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Machado, Francisco B. C.
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Matsika, Spiridoula
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do Monte, Silmar A.
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Mukherjee, Saikat
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Nachtigallova, Dana
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Nieman, Reed
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Oliveira, Vytor P.
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Oppel, Markus
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Parish, Carol A.
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Pittner, Jiri
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F. dos Santos, Luan G.
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Scrinzi, Armin
;
Sit, Mahesh K.
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Spada, Rene F. K.
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Thodika, Mushir
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Valente, Daniel C. A.
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Vazquez-Mayagoitia, Alvaro
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Ventura, Elizete
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Westermayr, Julia
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Zaichenko, Aleksandr
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Zhang, Zhiyong
Número total de Autores: 36
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry A; v. 129, n. 28, p. 36-pg., 2025-07-08. |
| Resumo | |
The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin-orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years. (AU) | |
| Processo FAPESP: | 22/16385-8 - Dispositivos orgânicos emissores de luz, conversores de energia via fissão singleto e materiais híbridos 0D/0D para produção de hidrogênio: abordagem da química computacional |
| Beneficiário: | Francisco Bolivar Correto Machado |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 18/13673-7 - Desenho de novos reagentes de iodo hipervalente com base em estudos teóricos de elevada acurácia |
| Beneficiário: | Vytor Pinheiro Oliveira |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |