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Related publications (28)

Spin Evolution in the Born-Oppenheimer Approximation

Jean-Philippe Ansermet, Klaus Maschke, François Reuse

The first part of this article attempts to highlight in chronological order some prominent papers that have direct connexion with the Born-Oppenheimer approximation. This timeline successively points to the role of level crossing, the notions of gauge fiel ...

WILEY-V C H VERLAG GMBH2022

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Effect of collisions on non-adiabatic electron dynamics in ITG-driven microturbulence

Stephan Brunner, Justin Richard Ball

Non-adiabatic electron response leads to significant changes in ion temperature gradient (ITG) eigenmodes, leading, in particular, to fine-structures that are significantly extended along the magnetic field lines at corresponding mode rational surfaces (MR ...

2021

How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?

Jiri Vanicek, Seonghoon Choi

Diabatization of the molecular Hamiltonian is a standard approach to remove the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the nonadiabatic couplings en ...

2021

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?

Jiri Vanicek, Seonghoon Choi

Choosing an appropriate representation of the molecular Hamiltonian is one of the challenges faced by simulations of the nonadiabatic quantum dynamics around a conical intersection. The adiabatic, exact quasidiabatic, and strictly diabatic representations ...

2020

Direct Observation of Aggregation-Induced Emission Mechanism

Anne-Clémence Corminboeuf, Antonio Prlj, Kun-Han Lin, Han Han

The mechanism of aggregation-induced emission, which overcomes the common aggregation-caused quenching problem in organic optoelectronics, is revealed by monitoring the real time structural evolution and dynamics of electronic excited state with frequency ...

Wiley-VCH Verlag GmbH2020

Scattering HCl Molecules from Au(111) and Ag(111) Surfaces

Jan Daniel Geweke

In this thesis, I present an experimental molecular beam surface scattering study of dynamical processes involved when HCl molecules are scattered from Au(111) and Ag(111) surfaces. I investigated vibrational excitation, translational inelasticity and diss ...

EPFL2019

Parameters affecting thermal risk through a kinetic model under adiabatic condition: Application to liquid-liquid reaction system

Thierry Meyer

Risk of thermal runaway for epoxidation is not negligible and should be analyzed and assessed. In industry, epoxidation of vegetable oils is carried out by the oxidation of Prileschajew, involving the in situ production of percarboxylic acid from hydrogen ...

2018

Nonadiabatic effects in electronic and nuclear dynamics

Majed Chergui, Ursula Röthlisberger, Jiri Vanicek, Aurélien Kevin Fabrice Patoz, Tomas Zimmermann, Elisa Liberatore, Nicholas John Browning, Martin Peter Bircher

Due to their very nature, ultrafast phenomena are often accompanied by the occurrence of nonadiabatic effects. From a theoretical perspective, the treatment of nonadiabatic processes makes it necessary to go beyond the (quasi) static picture provided by th ...

2017

Charge Transport in Organic Nanofibrils: Lessons from Modelling

Anne-Clémence Corminboeuf, Pauline Jeanne Ollitrault, Antonio Prlj, Ganna Gryn'ova, Adrien Georges Nicolai

H-aggregates featuring tight π-stacks of the conjugated heterocyclic cores represent ideal morphologies for 1D organic semiconductors. Such nanofibrils have larger electronic couplings between the adjacent cores compared to the herringbone crystal or amorp ...

Royal Society of Chemistry2017

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Aurélien Kevin Fabrice Patoz

Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

EPFL2017

Mechanism of ultrafast non-reactive deactivation of the retinal chromophore in non-polar solvents

Goran Zgrablic

The photoisomerization of the all-trans protonated Schiff base of retinal (SBR+) in solution is highly inefficient. The present theoretical and experimental investigation aims at disclosing the mechanisms of ultrafast, non-reactive relaxation of SBR+ that ...

Royal Soc Chemistry2017

Geometric phases in discrete dynamical systems

Nicolas Piro Mastracchio

In order to study the behaviour of discrete dynamical systems under adiabatic cyclic variations of their parameters, we consider discrete versions of adiabatically-rotated rotators. Parallelling the studies in continuous systems, we generalize the concept ...

Elsevier Science Bv2016

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

The collisional depolarization of OH(A (2)Sigma(+)) and NO(A (2)Sigma(+)) with Kr

Quantum beat spectroscopy has been used to measure rate coefficients at 300 K for collisional depolarization for NO(A (2)Sigma(+)) and OH(A (2)Sigma(+)) with krypton. Elastic depolarization rate coefficients have also been determined for OH(A) + Kr, and sh ...

Amer Inst Physics2014

Berry phase investigation of spin-S ladders

Frédéric Mila, Frédéric Alexis Michaud, Natalia Chepiga

We investigate the properties of antiferromagnetic spin-S ladders with the help of local Berry phases defined by imposing a twist on one or a few local bonds. In gapped systems with time-reversal symmetry, these Berry phases are quantized, hence able in pr ...

2013

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

Adiabatic Passage of Light in CMOS-Compatible Silicon Oxide Integrated Rib Waveguides

Victor Javier Cadarso Busto

A fully complementary metal-oxide-semiconductor-compatible adiabatic passage of light in the visible range is presented in this letter. We experimentally show that a system of three total internal reflection waveguides, which has been defined by using non- ...

2012

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

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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