Zobrazeno 1 - 10
of 64
pro vyhledávání: '"Mangaud, Etienne"'
In non-perturbative non-Markovian open quantum systems, reaching either low temperatures with the hierarchical equations of motion (HEOM) or high temperatures with the Thermalized Time Evolving Density Operator with Orthogonal Polynomials (T-TEDOPA)
Externí odkaz:
http://arxiv.org/abs/2406.13512
In this study, we reexamine a recent optimal control simulation targeting the preparation of a superposition of two excited electronic states in the UV range in a complex molecular system. We revisit this control from the perspective of reinforcement
Externí odkaz:
http://arxiv.org/abs/2312.11853
Autor:
Schaack, Sofiane, Mangaud, Etienne, Fallacara, Erika, Huppert, Simon, Depondt, Philippe, Finocchi, Fabio
Publikováno v:
Physical Review Letters, 2023, 131 (12), pp.126101
Anhydrous sodium hydroxide, a common and structurally simple compound, shows spectacular isotope effects: NaOD undergoes a first-order transition, which is absent in NaOH. By combining ab initio electronic structure calculations with path integrals,
Externí odkaz:
http://arxiv.org/abs/2310.16462
This work is a pedagogical survey about the hierarchical equations of motion and their implementation with the tensor-train format. These equations are a great standard in non-perturbative non-Markovian open quantum systems. They are exact for harmon
Externí odkaz:
http://arxiv.org/abs/2303.04608
Publikováno v:
Journal of Chemical Physics; 6/28/2024, Vol. 160 Issue 24, p1-16, 16p
Publikováno v:
J. Chem. Phys. 156, 044703 (2022)
The possibility to control electrokinetic transport through carbon and hexagonal boron nitride (hBN) nanotubes has recently opened new avenues for nanofluidic approaches to face outstanding challenges such as energy production and conversion or water
Externí odkaz:
http://arxiv.org/abs/2110.05378
Publikováno v:
J. Chem. Phys. 154, 191101 (2021)
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties from molecular simulations, we show that the variance can be further red
Externí odkaz:
http://arxiv.org/abs/2104.05038
Autor:
Mauger, Nastasia, Plé, Thomas, Lagardère, Louis, Bonella, Sara, Mangaud, Etienne, Piquemal, Jean-Philip, Huppert, Simon
Publikováno v:
Journal of Physical Chemistry Letters, 2021, 12 (34), 8285-8291
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bath (adQTB). In this method, zero point energy is introduced through a g
Externí odkaz:
http://arxiv.org/abs/2102.00289
Autor:
Mangaud, Etienne, Rotenberg, Benjamin
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample accuratel
Externí odkaz:
http://arxiv.org/abs/2005.03437
Autor:
Mangaud, Etienne
Les transferts d'électron sont au cœur de nombreux processus d'intérêts chimiques, biologiques ou photochimiques comme, par exemple, dans la technologie du photovoltaïque ou la photosynthèse où ils ne sont que rarement isolés. Par ailleurs, d
Externí odkaz:
http://www.theses.fr/2016TOU30077/document