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[hal-02156273] Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes

(5/10/21)  
The Tully’s fewest switches surface hopping algorithm is implemented within the framework of the time-dependent density functional based tight binding method (TD-DFTB) to simulate the energy relaxation following absorption of a UV photon by polycyclic aromatic hydrocarbons (PAHs). This approach is used to study the size effect on the ultrafast dynamics in excited states for a special class of PAH species called polyacenes. We determine the dynamical relaxation times and discuss the underlying mechanisms. Our results show that there is a striking alternation in decay times of the brightest singlet state for neutral polyacenes with 3 to 6 aromatic cycles. The alternation corresponds to an order-of-magnitude variation between roughly 10 and 100 fs and is correlated with a qualitatively similar alternation of energy gaps between the brightest state and the state lying just below in energy.

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[hal-03086654] Study of the Vibrational Predissociation of the NeBr2 Complex by Computational Simulation Using the Trajectory Surface Hopping Method

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[hal-03086640] Alkali atoms attached to vortex-hosting helium nanodroplets

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[hal-02512933] Density-functional tight-binding: basic concepts and applications to molecules and clusters

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[hal-02916953] Computation and analysis of bound vibrational spectra of the Neon tetramer using row orthonormal hyperspherical coordinates.

(5/18/21)  

[hal-03086651] Fragmentation dynamics of Ar4He1000 upon electron impact ionization: competition between ion ejection and trapping

(5/18/21)  

[hal-02481944] Spontaneous emission and energy shifts of a Rydberg rubidium atom close to an optical nanofiber

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[hal-02486540] Floquet thermalisation in a Rydberg-blockaded atomic chain subject to a frequency-modulated drive

(5/14/20)  

[hal-02491991] Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge

(5/18/21)  

[hal-02381781] R&D around a photoneutralizer-based NBI system (Siphore) in view of a DEMO Tokamak steady state fusion reactor

(7/20/21)  

[hal-02372604] Coherent quantum dynamics launched by incoherent relaxation in a quantum circuit simulator of a light-harvesting complex

(7/1/21)  

[hal-01685236] Electronic field emission models beyond the Fowler-Nordheim one

(2/28/20)  

[hal-02349768] A three dimensional numerical quantum mechanical model of field electron emission from metallic surfaces covered with carbon adsorbates

(2/28/20)  

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Keywords

Ultrashort pulses Cryptochrome Propagation effects Clusters Atomic clusters ELECTRONIC BUBBLE FORMATION Energy spectrum Excited states CLASSICAL TRAJECTORY METHOD CAVITY CONICAL INTERSECTION Excitation energy transfer EET Electron-surface collision Coherent control WAVE-PACKET DYNAMICS Electronic transport inelastic effects Extra dimension Muonic hydrogen COMPLEX ABSORBING POTENTIALS Atomic collisions Agrégats Cluster DISSIPATION Contrôle cohérent Deformation Calcium Cosmological constant Ab-initio COLLISION ENERGY Close-coupling ENERGY Fonction de Green hors-équilibre Electronic Structure AR Dynamique moléculaire quantique Bohmian trajectories Casimir effect Non-equilibrium Green's function Transitions non-adiabatiques DYNAMICS Electric field Effets de propagation 4He-TDDFT simulation Electron transfer DENSITY ENTANGLEMENT ALGORITHM Wave packet interferences STATE Electrostatic accelerators MCTDH Coulomb presssure DEMO Density functional theory Dynamics Alkali-halide Cope rearrangement Effets isotopiques Ejection Ab initio calculations Dynamique mixte classique Classical trajectory DEPENDENT SCHRODINGER-EQUATION Theory Dissipative quantum methods Collisions des atomes Dissipative dynamics DRIVEN Effets inélastiques ATOMS MODEL Effets transitoires Collision frequency ELECTRON-NUCLEAR DYNAMICS Dynamique non-adiabatique Tetrathiafulvalene Dark energy Composés organiques à valence mixte DIFFERENTIAL CROSS-SECTIONS Théorie de la fonctionnelle de la densité Slow light Half revival Quantum dynamics Coordonnées hypersphériques elliptiques DFTB Transport électronique Dynamique quantique Collisions ultra froides Drops Photophysics COHERENT CONTROL QUANTUM OPTIMAL-CONTROL CHEMICAL-REACTIONS Molecules Diels-Alder reaction ENTROPY Anharmonicity ELECTRON DYNAMICS Rydberg atoms Cesium