Publications associées à Non-adiabatic coupling vectors within linear response time-dependent density functional theory

Machine-learning the electronic density of states: electronic properties without quantum mechanics

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

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

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

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

Synthetic spectra of BeH, BeD and BeT for emission modeling in JET plasmas

Patrick Blanchard, Basil Duval, Ambrogio Fasoli, Yves Martin, Richard Pitts, Olivier Sauter, Henri Weisen, Robin Humphry-Baker, Stefano Coda, Martinus Gijs, Partha Dutta, Marco Wischmeier, Jan Horacek, Vlad Trifa, Yann Camenen, Jonathan Graves, Duccio Testa, Miguel Fernández Ruiz, Sun Hee Kim, Mikhail Maslov, Javier García Hernández, David Pfefferlé, José Pedro Rebelo Ferreira Marques, Julio Rodriguez, Pedro Camilo de Oliveira e Silva, Rebecca Hill, Daniel Scott Alessi, Jonnathan Cesar Hidalgo Acosta, Ana Francisca Leal Silva Soares, Dalziel Joseph Wilson, Pierre-Thomas Paul Brun, Jonathan Marc Philippe Faustin, Federico Nespoli, Alberto Hernando de Castro, Hamish William Patten, Bruno Emanuel Ferreira De Sousa Correia, Li Shuai, Nicola Vianello, Antonio José Pereira de Figueiredo, , , , , , , , ,

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

Ultrafast Relaxation Dynamics of the Ethylene Cation C

Ursula Röthlisberger, Lamia Kasmi, Pablo Lopez Tarifa, Elisa Liberatore

We present a combined experimental and computational study of the relaxation dynamics of the ethylene cation. In the experiment, we apply an extreme-ultraviolet-pump/infrared-probe scheme that permits us to resolve time scales on the order of 10 fs. The ph ...

2016

Spectral properties of a symmetric three-dimensional quantum dot with a pair of identical attractive delta-impurities symmetrically situated around the origin

Fabio Rinaldi

In this presentation, we wish to provide an overview of the spectral features for the self-adjoint Hamiltonian of the three-dimensional isotropic harmonic oscillator perturbed by either a single attractive delta-interaction centered at the origin or by a p ...

St Petersburg Natl Research Univ Information Technologies, Mech & Optics2016

Micromechanical measurement of beating patterns in the quantum oscillatory chemical potential of InGaAs quantum wells due to spin-orbit coupling

Florian Herzog, Dirk Grundler

The quantum oscillatory magnetization M(B) and chemical potential l(B) of a two-dimensional (2D) electron system provide important and complementary information about its ground state energy at low temperature T. We developed a technique that provides both ...

AIP American Institute of Physics2015

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

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

Communications: Evaluation of the nondiabaticity of quantum molecular dynamics with the dephasing representation of quantum fidelity

Jiri Vanicek, Tomas Zimmermann

We propose an approximate method for evaluating the importance of non-Born–Oppenheimer effects on the quantum dynamics of nuclei. The method uses a generalization of the dephasing representation (DR) of quantum fidelity to several diabatic potential energy ...

American Institute of Physics2010

Ultrafast X-ray and Optical Spectroscopy of Binuclear Molecular Complexes

Renske Marjan van der Veen

In this thesis we followed the synergetic approach of combining ultrafast optical and X-ray spectroscopies to unravel the electronic and geometric structural dynamics of the solvated binuclear transition metal complex [Pt2(P2O5H2)4] 4- (PtPOP). This molecu ...

EPFL2010

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

Light-driven reactions constitute an important class of processes in physics, chemistry, and biology. The development of accurate and efficient computational tools for the study of excited states dynamics has thus become of primary importance. Recently, we ...

2009

Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

Enrico Marko Tapavicza

Photoprocesses are ubiquitous in nature, science, and engineering. The understanding as well as the optimization of photochemical and photophysical properties of molecular systems requires computational tools that are able to describe the dynamical evoluti ...

EPFL2008

Multiple-resonance spectroscopy of high vibrational levels in water and methanol

Pavlo Maksyutenko

We have measured the rovibrational levels in the electronic ground state of the water molecule at the previously inaccessible energies above 26000 cm-1. The use of laser double-resonance overtone excitation combined with laser-induced fluorescence (LIF) ph ...

EPFL2008