Extended phase-space symplectic integration for electron dynamics
Fuente:
arXiv
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| Autores principales: | , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866910108689104896 |
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| author | Mauger, Francois Chandre, Cristel |
| author_facet | Mauger, Francois Chandre, Cristel |
| contents | We investigate the use of extended phase-space symplectic integration for simulating two different classes of electron dynamics. The first one, with one and a half degrees of freedom, comes from plasma physics and describes the classical dynamics of a charged particle in a strong, constant, and uniform magnetic field perturbed by a turbulent electrostatic potential. The second one, with an infinite number of degrees of freedom, comes from physical chemistry and corresponds to Kohn-Sham time-dependent density-functional theory. For both we lay out the extension procedure and stability condition for numerical integration of the dynamics using high-order symplectic split-operator schemes. We also identify a computationally inexpensive metric that can be used for on-the-fly estimation of the accuracy of simulations. Our work paves the way for broad application of symplectic split-operator integration of classical and quantum Hamiltonian systems with finite and infinite number of degrees of freedom by comparing different modes of implementation of extended phase space integration. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_16542 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Extended phase-space symplectic integration for electron dynamics Mauger, Francois Chandre, Cristel Computational Physics Chemical Physics Plasma Physics We investigate the use of extended phase-space symplectic integration for simulating two different classes of electron dynamics. The first one, with one and a half degrees of freedom, comes from plasma physics and describes the classical dynamics of a charged particle in a strong, constant, and uniform magnetic field perturbed by a turbulent electrostatic potential. The second one, with an infinite number of degrees of freedom, comes from physical chemistry and corresponds to Kohn-Sham time-dependent density-functional theory. For both we lay out the extension procedure and stability condition for numerical integration of the dynamics using high-order symplectic split-operator schemes. We also identify a computationally inexpensive metric that can be used for on-the-fly estimation of the accuracy of simulations. Our work paves the way for broad application of symplectic split-operator integration of classical and quantum Hamiltonian systems with finite and infinite number of degrees of freedom by comparing different modes of implementation of extended phase space integration. |
| title | Extended phase-space symplectic integration for electron dynamics |
| topic | Computational Physics Chemical Physics Plasma Physics |
| url | https://arxiv.org/abs/2510.16542 |