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Publications associées (31)

A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex

Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

We present a model Hamiltonian to study the nonadiabatic dynamics of photoexcited Cu(dmp)(2), (dmp = 2,9-dimethyl-1,10-phenanthroline). The relevant normal modes, identified by the magnitude of the first order coupling constants, correspond closely to ...

2014

Nonadiabatic Molecular Dynamics Based on Trajectories

Ivano Tavernelli, Basile Curchod, Marine Eva Fedora Bouduban

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on ...

MDPI AG2014

Coupled Electronic and Structural Relaxation Pathways in the Postexcitation Dynamics of Rydberg States of BaArN Clusters

We investigate, theoretically, the joint relaxation of orbital and structure in postexcitation dynamics of Rydberg states of cluster BaArN (N = 250). Mixed quantum-classical dynamics is used to account for the nonadiabatic transitions among more than 160 e ...

Amer Physical Soc2014

Dissipation processes in the insulating skyrmion compound Cu2OSeO3

Helmuth Berger, Ivica Zivkovic

We present a detailed study of the phase diagram surrounding the skyrmion lattice (SkL) phase of Cu2OSe2O3 using high-precision magnetic ac susceptibility measurements. An extensive investigation of transition dynamics around the SkL phase using the imagin ...

Amer Physical Soc2014

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we descr ...

Versita2013

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecula ...

Wiley-Blackwell2013

A Classical and Quantum Trajectory Description of Nonadiabatic Dynamics within Time-Dependent Density Functional Theory

Basile Curchod

Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...

EPFL2013

Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation

Jiri Vanicek, Tomas Zimmermann

We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations where other criter ...

American Institute of Physics2012

Evaluation of the importance of spin-orbit couplings in the nonadiabatic quantum dynamics with quantum fidelity and with its efficient “on-the-fly” ab initio semiclassical approximation

Jiri Vanicek, Tomas Zimmermann

We propose to measure the importance of spin-orbit couplings (SOCs) in the nonadiabatic molecular quantum dynamics rigorously with quantum ﬁdelity. To make the criterion practical, quantum ﬁdelity is estimated efﬁciently with the multiple-surface dephasing ...

American Institute of Physics2012

Excited State Dynamics with Quantum Trajectories

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) is used in combination with DFT and LR-TDDFT to ...

Schweizerische Chemische Gesellschaft2012

Nonadiabatic Molecular Dynamics with Solvent Effects: a LR-TDDFT QM/MM Study of Ruthenium (II) Tris(bipyridine) in Water

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

The previously derived trajectory-based nonadiabatic molecular dynamics scheme [E. Tapavicza, I. Tavernelli, U. Rothlisberger, Phys. Rev. Lett. 98 (2007) 023001] is extended to include the coupling of the quantum system with a classically described environ ...

Elsevier2011

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