Výsledky vyhledávání

Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations

Autor: Thomas A. Niehaus

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2021, 140 (4), pp.34. ⟨10.1007/s00214-021-02735-y⟩

International audience; A derivation of non-adiabatic coupling vectors for the density functional-based tight-binding method (DFTB) between ground and excited states is presented. The analytical result is valid both for semi-local and long-range corr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4d619077292e6d48f0705c8124c471c
https://hal.archives-ouvertes.fr/hal-03188413

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A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron-Nuclear Dynamics and Pump-Probe Spectroscopy Simulations

Autor: Franco P. Bonafé, Thomas Frauenheim, Carlos R. Medrano, Federico J. Hernández, Cristián G. Sánchez, Ben Hourahine, Bálint Aradi

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Theory and Computation

The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the power of the a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de8586fee9db842b7bf55ea9b3494e4e
https://pubmed.ncbi.nlm.nih.gov/32511909

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Quantum modeling of the optical spectra of carbon clusters structural families and relation to the interstellar extinction UV-bump

Autor: Aude Simon, Emmanuel Dartois, Cyril Falvo, Clément Dubosq, Thomas Pino, Florent Calvo, Mathias Rapacioli

Publikováno v: Astronomy and Astrophysics-A&A
Astronomy and Astrophysics-A&A, EDP Sciences, 2020, 634, pp.A62. ⟨10.1051/0004-6361/201937090⟩

Context. The UV bump observed in the interstellar medium extinction curve of galaxies has been assigned to π → π⋆ transitions within the sp2 conjugated network of carbon grains. These grains are commonly thought to be graphitic particles or pol

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2148bb2d753476879bc9b5280c0d3e97
https://hal.archives-ouvertes.fr/hal-02419276/file/UV_Cn_rev_article-2.pdf

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Dissertation/ Thesis

Étude de la dynamique électronique ultra-rapide suivant l'ionisation de la molécule de Caféine par la méthode TD-DFTB

Autor: Meziane, Mehdi

Depuis la fin des années 80 et l'avènement de la femto-chimie nous pouvons sonder la dynamique nucléaire à l’œuvre au cours de réactions chimiques à l'échelle de la femtoseconde. Plus récemment, la production d'impulsions lasers attosecond

Externí odkaz: http://www.theses.fr/2019LYSE1113/document

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Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method

Autor: Meziane, Mehdi

Publikováno v: Autre [cond-mat.other]. Université de Lyon, 2019. Français. ⟨NNT : 2019LYSE1113⟩

Since the advent of femtochemistry, at the end of 1980's, we are able to probe the nuclear dynamics underlying chemical reactions down to the scale of a femtosecond. More recently, the production of isolated attosecond pulses allows to reach an even

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::c8bff65178fe789258485ae69f95b031
https://theses.hal.science/tel-02460587

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