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Updated: Sep 28, 2025
11:03
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
8.6K
Quantum dynamics with curvilinear coordinates: models and kinetic energy operator.
Emanuele Marsili1,2, Federica Agostini1, André Nauts1,3
1Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, Orsay 91405, France.
Summary
A new numerical method simplifies solving the Schrödinger equation for atomic and molecular motion using flexible, nested coordinate transformations. This approach precisely calculates kinetic energy operators for complex systems without limitations.
Area of Science:
- Computational Quantum Chemistry
- Theoretical Molecular Dynamics
- Numerical Methods in Physics
Background:
- Solving the Schrödinger equation for molecular systems requires specialized coordinate systems to simplify calculations.
- Analytical derivation of kinetic energy operators (KEO) is limited to simple systems or specific coordinates.
- Numerical approaches offer greater flexibility for complex coordinates and reduced-dimensionality models.
Purpose of the Study:
- To present a novel numerical implementation for computing exact kinetic energy operators (KEO) in sophisticated curvilinear coordinates.
- To enable flexible, nested coordinate transformations for atomic and molecular motion calculations.
- To overcome limitations in system size and coordinate transformation complexity.
Main Methods:
- Development of a numerical approach for exact KEO computation in curvilinear coordinates.
- Implementation of nested coordinate transformations for enhanced flexibility.
- Application to a 3D model of retinal chromophore cis-trans photoisomerization.
Main Results:
- The numerical method accurately computes KEOs for complex, curvilinear coordinate systems.
- The implementation supports an arbitrary number of atoms and coordinate transformations.
- Demonstrated successful application in modeling the quantum dynamics of cis-trans photoisomerization.
Conclusions:
- The presented numerical approach provides a powerful and flexible tool for solving the Schrödinger equation.
- This method facilitates the study of complex molecular systems and quantum dynamics.
- It enables the creation of reduced-dimensionality models without inherent limitations.
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