Analytical high-dimensional operators in ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
Titre :
Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)
Auteur(s) :
Nadoveza, Nataša [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Panadés-Barrueta, Ramón [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Shi, Lei [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Gatti, Fabien [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Peláez, Daniel [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Panadés-Barrueta, Ramón [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Shi, Lei [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Gatti, Fabien [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Peláez, Daniel [Auteur]
Institut des Sciences Moléculaires d'Orsay [ISMO]
Titre de la revue :
Journal of Chemical Physics
Éditeur :
American Institute of Physics
Date de publication :
2023-03-21
ISSN :
0021-9606
Discipline(s) HAL :
Chimie
Physique [physics]
Physique [physics]
Résumé en anglais : [en]
In the present work, we introduce a simple means of obtaining an analytical (i.e., grid-free) canonical polyadic (CP) representation of a multidimensional function that is expressed in terms of a set of discrete data. For ...
Lire la suite >In the present work, we introduce a simple means of obtaining an analytical (i.e., grid-free) canonical polyadic (CP) representation of a multidimensional function that is expressed in terms of a set of discrete data. For this, we make use of an initial CP guess, even not fully converged, and a set of auxiliary basis functions [finite basis representation (FBR)]. The resulting CP-FBR expression constitutes the CP counterpart of our previous Tucker sum-of-products-FBR approach. However, as is well-known, CP expressions are much more compact. This has obvious advantages in high-dimensional quantum dynamics. The power of CP-FBR lies in the fact that it requires a grid much coarser than the one needed for the dynamics. In a subsequent step, the basis functions can be interpolated to any desired density of grid points. This is useful, for instance, when different initial conditions (e.g., energy content) of a system are to be considered. We show the application of the method to bound systems of increased dimensionality: H2 (3D), HONO (6D), and CH4 (9D).Lire moins >
Lire la suite >In the present work, we introduce a simple means of obtaining an analytical (i.e., grid-free) canonical polyadic (CP) representation of a multidimensional function that is expressed in terms of a set of discrete data. For this, we make use of an initial CP guess, even not fully converged, and a set of auxiliary basis functions [finite basis representation (FBR)]. The resulting CP-FBR expression constitutes the CP counterpart of our previous Tucker sum-of-products-FBR approach. However, as is well-known, CP expressions are much more compact. This has obvious advantages in high-dimensional quantum dynamics. The power of CP-FBR lies in the fact that it requires a grid much coarser than the one needed for the dynamics. In a subsequent step, the basis functions can be interpolated to any desired density of grid points. This is useful, for instance, when different initial conditions (e.g., energy content) of a system are to be considered. We show the application of the method to bound systems of increased dimensionality: H2 (3D), HONO (6D), and CH4 (9D).Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Source :
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