Hamiltonian formulation and symplectic split-operator schemes for time-dependent density-functional-theory equations of electron dynamics in molecules
DOI10.1016/j.cnsns.2023.107685arXiv2302.00862OpenAlexW4320340387MaRDI QIDQ6189427
Kenneth J. Schafer, Cristel Chandre, François Mauger, Kenneth Lopata, Mette B. Gaarde
Publication date: 8 February 2024
Published in: Communications in Nonlinear Science and Numerical Simulation (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2302.00862
Numerical methods for initial value problems involving ordinary differential equations (65L05) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Hybrid systems of ordinary differential equations (34A38)
Cites Work
- Fourth-order symplectic integration
- Lie algebras and Lie groups. 1964 lectures, given at Harvard University.
- Comparison of splitting algorithms for the rigid body.
- Practical symplectic partitioned Runge-Kutta and Runge-Kutta-Nyström methods
- Time-dependent density functional theory
- Hamiltonian description of the ideal fluid
- Nineteen Dubious Ways to Compute the Exponential of a Matrix, Twenty-Five Years Later
- Tuning Symplectic Integrators is Easy and Worthwhile
- On the Construction and Comparison of Difference Schemes
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