Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems.


Journal

The Journal of chemical physics
ISSN: 1089-7690
Titre abrégé: J Chem Phys
Pays: United States
ID NLM: 0375360

Informations de publication

Date de publication:
28 Nov 2021
Historique:
entrez: 2 12 2021
pubmed: 3 12 2021
medline: 3 12 2021
Statut: ppublish

Résumé

We introduce a practical method for compacting the time evolution of the quantum state of a closed physical system. The density matrix is specified as a function of a few time-independent observables where their coefficients are time-dependent. The key mathematical step is the vectorization of the surprisal, the logarithm of the density matrix, at each time point of interest. The time span used depends on the required spectral resolution. The entire course of the system evolution is represented as a matrix where each column is the vectorized surprisal at the given time point. Using the singular value decomposition (SVD) of this matrix, we generate realistic approximations for the time-independent observables and their respective time-dependent coefficients. This allows for a simplification of the algebraic procedure for determining the dominant constraints (the time-independent observables) in the sense of the maximal entropy approach. A non-stationary coherent initial state of a Morse oscillator is used to introduce the approach. We derive the analytical exact expression for the surprisal as a function of time, and this offers a benchmark for comparison with the accurate but approximate SVD results. We discuss two examples of a Morse potential of different anharmonicities, H

Identifiants

pubmed: 34852474
doi: 10.1063/5.0072351
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

204110

Auteurs

K Komarova (K)

The Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.

Francoise Remacle (F)

The Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.

R D Levine (RD)

The Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.

Classifications MeSH