Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering

Dupuy, Lucien; Lauvergnat, David; Scribano, Yohann

doi:10.1016/j.cplett.2021.139241

Cited by 5 publications

(4 citation statements)

References 40 publications

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“…IV. While a purely quantum-classical scheme is not able to capture correctly nuclear quantum effects, such as tunnelling through a potential barrier of light particles [38][39][40][41][42][43][44][45] or scattering processes at low temperatures [46], the use of quantum trajectories within an XF framework [47][48][49] holds the promise to overcome this limitation while maintaining a general non-adiabatic viewpoint. Proof-of-principle studies in this direc-tion have been proposed employing a Bohmian perspective [50][51][52][53] on nuclear dynamics with time-dependent XF potentials, and developments are currently ongoing especially aiming to address well-known numerical instabilities [54][55][56][57][58][59] inherent a quantum-trajectory method.…”

Section: Mixed Quantum-classical and Quantum Trajectory Methodsmentioning

confidence: 99%

Exact Factorization Adventures: A Promising Approach for Non-bound States

Arribas¹,

Agostini²,

Maitra³

2022

Preprint

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Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides potentials that act on the nuclear subsystem or electronic subsystem, which contain the effects of the coupling to the other subsystem in an exact way. We briefly review the various applications of the XF idea in different realms, and how features of these potentials aid in the interpretation of two different laser-driven dissociation mechanisms.We present a detailed study of the different ways the coupling terms in recently-developed XF-based mixed quantum-classical approximations are evaluated, where either truly coupled trajectories, or auxiliary trajectories that mimic the coupling are used, and discuss their effect in both a surfacehopping framework as well as the rigorously-derived coupled-trajectory mixed quantum-classical approach.

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Section: Mixed Quantum-classical and Quantum Trajectory Methodsmentioning

confidence: 99%

Exact Factorization Adventures: A Promising Approach for Non-bound States

Arribas¹,

Agostini²,

Maitra³

2022

Preprint

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“…For example, Zhao et al have described the use of wave packets that start near the transition state of a chemical reaction, but which can be used to calculate state-tostate reaction probabilities, 80 and DuPuy et al have described Smolyak representations with absorbing boundary conditions for use with a reaction-path Hamiltonian model of reactive scattering. 81 2.2.2 Gas-surface. Theoretical studies of the collisions of atoms or small molecules with surfaces leading to reactions are important to several processes in catalytic reactions.…”

Section: High-dimensional Quantum Dynamicsmentioning

confidence: 99%

Spiers Memorial Lecture: New directions in molecular scattering

Schatz,

Wodtke,

Yang

2024

Faraday Discuss.

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“…With respect to contraction schemes [39,40] or others basis set selections or pruning approaches [41], the Smolyak schemes enable to use selected basis sets and grids in a consistent way. [22,[42][43][44][45][46][47][48][49][50][51][52][53][54][55] Furthermore, in the second scheme, Smolyak has shown that a large direct-product can be substituted by a sum of small direct-products:…”

Section: Quantum and Quantum-classical Algorithmsmentioning

confidence: 99%

Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model

Pereira

Knapik

Chen

et al. 2023

Preprint

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In this paper, we report on the performance of various quantum molecu- lar dynamics simulation methods in describing the photo-induced nonadi- abatic dynamics underlying the isomerization process of the retinal chromophore in rhodopsin. We focus on purely quantum vibronic wavepacket techniques and on various trajectory-based schemes, discussing their capability of accurately capture the isomerization process using a two-dimensional two-state model system coupled to an environment of secondary harmonic modes. Numerical results of various algorithms and time-independent grid schemes for the purely quantum approaches are presented, which also serve as benchmark for the trajectory-based calculations. Independent-trajectory and coupled-trajectory methods are compared as well, devoting particular attention to the scaling of their computational cost when increasing the number of degrees of freedom.

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Smolyak representations with absorbing boundary conditions for reaction path Hamiltonian model of reactive scattering

Cited by 5 publications

References 40 publications

Exact Factorization Adventures: A Promising Approach for Non-bound States

Exact Factorization Adventures: A Promising Approach for Non-bound States

Spiers Memorial Lecture: New directions in molecular scattering

Quantum molecular dynamics simulations of the effect of secondary modes on the photoisomerization of a retinal chromophore model

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