Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories
Lucien Dupuy
(1)
,
Francesco Talotta
(2)
,
Federica Agostini
(2)
,
David Lauvergnat
(2)
,
Bill Poirier
(3)
,
Yohann Scribano
(1)
Federica Agostini
- Fonction : Auteur
- PersonId : 1138820
- IdHAL : fagostini
- ORCID : 0000-0003-2951-4964
- IdRef : 146393376
David Lauvergnat
- Fonction : Auteur
- PersonId : 178760
- IdHAL : david-lauvergnat
- ORCID : 0000-0002-8258-3531
- IdRef : 078759153
Yohann Scribano
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- Fonction : Auteur correspondant
- PersonId : 1039302
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Résumé
We present a quantum dynamics method based on the propagation of interacting quan-tum trajectories to describe both adiabatic and nonadiabatic processes within the sameformalism. The idea originates from the work of Poirier [Chem. Phys. 370 4–14 (2010)]and Schiff and Poirier [J. Chem. Phys. 136 031102 (2012)] on quantum dynamics with-out wavefunctions. It consists in determining the quantum force arising in the Bohmianhydrodynamic formulation of quantum dynamics using only information about quan-tum trajectories. The particular time-dependent propagation scheme proposed hereresults in very stable dynamics. Its performance is discussed by applying the methodto analytical potentials in the adiabatic regime, and by combining it with the exactfactorization method in the nonadiabatic regime.
Domaines
Agrégats Moléculaires et Atomiques [physics.atm-clus] Chimie-Physique [physics.chem-ph] Physique Numérique [physics.comp-ph]Format du dépôt | Fichier |
---|---|
Type de dépôt | Article dans une revue |
Titre |
en
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories
|
Résumé |
en
We present a quantum dynamics method based on the propagation of interacting quan-tum trajectories to describe both adiabatic and nonadiabatic processes within the sameformalism. The idea originates from the work of Poirier [Chem. Phys. 370 4–14 (2010)]and Schiff and Poirier [J. Chem. Phys. 136 031102 (2012)] on quantum dynamics with-out wavefunctions. It consists in determining the quantum force arising in the Bohmianhydrodynamic formulation of quantum dynamics using only information about quan-tum trajectories. The particular time-dependent propagation scheme proposed hereresults in very stable dynamics. Its performance is discussed by applying the methodto analytical potentials in the adiabatic regime, and by combining it with the exactfactorization method in the nonadiabatic regime.
|
Auteur(s) |
Lucien Dupuy
1
, Francesco Talotta
2
, Federica Agostini
2
, David Lauvergnat
2
, Bill Poirier
3
, Yohann Scribano
1
1
LUPM -
Laboratoire Univers et Particules de Montpellier
( 1100810 )
- Place Eugène Bataillon - CC 72 34095 Montpellier Cédex 05
- France
2
ICP -
Institut de Chimie Physique
( 1042018 )
- Bâtiments 349/350, Avenue Georges Clémenceau, 91405, Orsay
- France
3
TTU -
Texas Tech University [Lubbock]
( 452466 )
- 2500 Broadway, Lubbock, TX 79409
- États-Unis
|
Date de production/écriture |
2022-07-15
|
Vulgarisation |
Non
|
Comité de lecture |
Oui
|
Audience |
Internationale
|
Date de publication électronique |
2022-10-16
|
Langue du document |
Anglais
|
Nom de la revue |
|
Date de publication |
2022-10-16
|
Volume |
18
|
Numéro |
11
|
Page/Identifiant |
6447-6462
|
Référence interne |
|
Projet(s) ANR |
|
Domaine(s) |
|
DOI | 10.1021/acs.jctc.2c00744 |
inSPIRE HEP | 2181584 |
Origine :
Fichiers produits par l'(les) auteur(s)
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