The Exact Factorization (XF) method represents an interesting formulation of the Schrödinger equation where subsystem wavefunctions are exactly coupled. Here, I show that the XF method can be employed as an analytical tool to study the quantum vibrational problem of bound systems. In particular, after elaborating suitable XF-based wavefunction Ansätze, the ground-state energy approximated expression for bilinearly and quartically coupled harmonic oscillators is estimated. The XF-based analytical solution is compared with adiabatic and perturbative ones, and it is usually found to be an order of magnitude more accurate than these for estimating the anharmonic and coupling correction part of the ground-state energy. This procedure will possibly increase the numerical stability and accuracy of perturbative or Hartree-product based methods when applied to bound state calculations.
Skip Nav Destination
Article navigation
14 February 2025
Research Article|
February 12 2025
Exact factorization method for bound vibrational states: An analytical tool for accurate approximations Available to Purchase
Michele Ceotto
Michele Ceotto
a)
(Conceptualization, Formal analysis, Funding acquisition, Investigation, Methodology, Validation, Writing – original draft, Writing – review & editing)
Dipartimento di Chimica, Università degli Studi di Milano
, via Golgi 19, 20133 Milano, Italy
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Michele Ceotto
a)
Dipartimento di Chimica, Università degli Studi di Milano
, via Golgi 19, 20133 Milano, Italy
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 162, 064108 (2025)
Article history
Received:
October 16 2024
Accepted:
January 23 2025
Citation
Michele Ceotto; Exact factorization method for bound vibrational states: An analytical tool for accurate approximations. J. Chem. Phys. 14 February 2025; 162 (6): 064108. https://doi.org/10.1063/5.0244158
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
249
Views
Citing articles via
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Related Content
Partial hydrodynamic representation of quantum molecular dynamics
J. Chem. Phys. (May 2017)
Unilateral transmission in bilinearly coupled systems
J. Acoust. Soc. Am. (March 2024)
Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
J. Chem. Phys. (August 2012)
Emergence of quantum-classical dynamics in an open quantum environment
J. Chem. Phys. (November 2002)