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

Publications associées (29)

Diffusion Optimistic Learning for Min-Max Optimization

This work introduces and studies the convergence of a stochastic diffusion-optimistic learning (DOL) strategy for solving distributed nonconvex (NC) and Polyak-Lojasiewicz (PL) min-max optimization problems. Problems of this type are of interest due to a w ...

Institute of Electrical and Electronics Engineers Inc.2024

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

Chiheb Ben Mahmoud

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

Hubbard U through polaronic defect states

Alfredo Pasquarello, Stefano Falletta

Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+U functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals. However, the determinatio ...

NATURE PORTFOLIO2022

Spin Evolution in the Born-Oppenheimer Approximation

Jean-Philippe Ansermet, François Reuse, Klaus Maschke

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

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Sara Bonella, Alessandro Coretti

Electrochemistry is central to many applications, ranging from biology to energy science. Studies now involve a wide range of techniques, both experimental and theoretical. Modeling and simulations methods, such as density functional theory or molecular dy ...

2022

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

Dataset for "Raman spectroscopy and lattice dynamics calculations of tetragonally-structured single crystal zinc phosphide (Zn3P2) nanowires"

Anna Fontcuberta i Morral, Jean-Baptiste Leran, Simon Robert Escobar Steinvall, Mahdi Zamani, Elias Zsolt Stutz, Rajrupa Paul, Mirjana Dimitrievska

Earth-abundant and low-cost semiconductors, such as zinc phosphide (Zn3P2), are promising candidates for the next generation photovoltaic applications. However, synthesis on commercially available substrates, which favors the formation of defects, and cont ...

Zenodo2020

Direct Observation of Aggregation-Induced Emission Mechanism

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

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

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

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

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

A theoretical model for isotopologues of beryllium monohydride, BeH, BeD and BeT, A (2)Pi to X (2)Sigma(+) visible and X (2)Sigma(+) to X (2)Sigma(+) infrared rovibronic spectra is presented. The MARVEL procedure is used to compute empirical rovibronic ene ...

IOP Publishing2018

Nonadiabatic effects in electronic and nuclear dynamics

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

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 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

Bend translation in multimode fiber imaging

Demetri Psaltis, Christophe Moser, Damien Claude-Marie Loterie

Light propagation in multimode fibers is typically assumed to be extremely sensitive to changes in geometry. We study here a particular configuration where an S-shaped bend is translated between two sections of fiber. In this sliding bend configuration, we ...

Optical Soc Amer2017

Ultrafast Relaxation Dynamics of the Ethylene Cation C

Ursula Röthlisberger, 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

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

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

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

Computing the Impact of White and Flicker Noise in Continuous-Time Integrator-Based ADCs

Maher Kayal, Adil Koukab, Paul Stanislas Gosselin

From first-order incremental Sigma Delta converters to controlled-oscillator-based converters, many ADC architectures are based on the continuous-time integration of the input signal. However, the accuracy of such converters cannot be properly estimated wi ...

Ieee2016

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

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