Article (Scientific journals)
Compacting the Time Evolution of the Forced Morse Oscillator Using Dynamical Symmetries Derived by an Algebraic Wei-Norman Approach
Hamilton, James; Remacle, Françoise; Levine, Raphael D.
2025In Journal of Chemical Theory and Computation, 21 (9), p. 4347 - 4356
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Keywords :
Computer Science Applications; Physical and Theoretical Chemistry
Abstract :
[en] A practical approach is put forward for a compact representation of the time evolving density matrix of the forced Morse oscillator. This approach uses the factorized product form of the unitary time evolution operator, à la Wei-Norman. This product form casts the time evolution operator in the basis of operators that form a closed Lie algebra. The further requirement that the Hamiltonian of the system be closed within this Lie algebra is satisfied by restricting the dynamics to its sudden limit. One is thereby able to propagate in time both pure and mixed quantum states. As an example, for a thermal initial state, the time-evolved density matrix of maximum entropy is derived, and it is compacted to be described by only three explicit constraints: one time-dependent constraint, which is a dynamical symmetry, and two constants of the motion, with corresponding time-independent coefficients. This representation is a significant reduction from O(j2) constraints down to just three, where j is the number of bound states of the Morse oscillator.
Disciplines :
Chemistry
Author, co-author :
Hamilton, James  ;  Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique ; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel
Remacle, Françoise  ;  Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de chimie physique théorique ; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel
Levine, Raphael D. ;  Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel ; Department of Molecular and Medical Pharmacology, David Geffen School of Medicine, University of California Los Angeles, Los Angeles, United States ; Department of Chemistry and Biochemistry, University of California Los Angeles, Los Angeles, United States
Language :
English
Title :
Compacting the Time Evolution of the Forced Morse Oscillator Using Dynamical Symmetries Derived by an Algebraic Wei-Norman Approach
Publication date :
13 May 2025
Journal title :
Journal of Chemical Theory and Computation
ISSN :
1549-9618
eISSN :
1549-9626
Publisher :
American Chemical Society (ACS)
Volume :
21
Issue :
9
Pages :
4347 - 4356
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique
Funding number :
T.0247.24
Funding text :
FR acknowledges the support of the Fonds National de la Recherche (F.R.S.-FNRS, Belgium), #T.0247.24.
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since 04 July 2025

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