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| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Nelson, Tammie | - |
| dc.creator | Naumov, Artem | - |
| dc.creator | Fernández Alberti, Sebastián | - |
| dc.creator | Tretiak, Sergei | - |
| dc.date | 2018-03-12T19:01:39Z | - |
| dc.date | 2018-03-12T19:01:39Z | - |
| dc.date | 2016-12 | - |
| dc.date | 2018-03-12T18:30:31Z | - |
| dc.date.accessioned | 2019-04-29T15:53:29Z | - |
| dc.date.available | 2019-04-29T15:53:29Z | - |
| dc.date.issued | 2016-12 | - |
| dc.identifier | Nelson, Tammie; Naumov, Artem; Fernández Alberti, Sebastián; Tretiak, Sergei; Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states; Elsevier Science; Chemical Physics; 481; 12-2016; 84-90 | - |
| dc.identifier | 0301-0104 | - |
| dc.identifier | http://hdl.handle.net/11336/38564 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/304767 | - |
| dc.description | The simulation of nonadiabatic dynamics in extended molecular systems involving hundreds of atoms and large densities of states is particularly challenging. Nonadiabatic coupling terms (NACTs) represent a significant numerical bottleneck in surface hopping approaches. Rather than using unreliable NACT cutting schemes, here we develop “on-the-fly” state limiting methods to eliminate states that are no longer essential for the non-radiative relaxation dynamics as a trajectory proceeds. We propose a state number criteria and an energy-based state limit. The latter is more physically relevant by requiring a user-imposed energy threshold. For this purpose, we introduce a local kinetic energy gauge by summing contributions from atoms within the spatial localization of the electronic wavefunction to define the energy available for upward hops. The proposed state limiting schemes are implemented within the nonadiabatic excited-state molecular dynamics framework to simulate photoinduced relaxation in poly-phenylene vinylene (PPV) and branched poly-phenylene ethynylene (PPE) oligomers for benchmark evaluation. | - |
| dc.description | Fil: Nelson, Tammie. Los Alamos National Laboratory; Estados Unidos | - |
| dc.description | Fil: Naumov, Artem. Skolkovo Institute Of Science And Technology; Rusia | - |
| dc.description | Fil: Fernández Alberti, Sebastián. Universidad Nacional de Quilmes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina | - |
| dc.description | Fil: Tretiak, Sergei. Los Alamos National Laboratory; Estados Unidos | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Elsevier Science | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.chemphys.2016.05.017 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0301010416301914 | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.subject | EXCITED STATE LIMITING | - |
| dc.subject | FEWEST SWITCHES SURFACE HOPPING | - |
| dc.subject | LOCAL KINETIC ENERGY | - |
| dc.subject | NA-ESMD | - |
| dc.subject | POLY-PHENYLENE ETHYNYLENE | - |
| dc.subject | POLY-PHENYLENE VINYLENE | - |
| dc.subject | Otras Ciencias Químicas | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | CIENCIAS NATURALES Y EXACTAS | - |
| dc.title | Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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