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Hamiltonian Formulation and Symplectic Split-Operator Schemes for Time-Dependent Density-Functional-theory Equations of Electron Dynamics in Molecules

Francois Mauger,Cristel Chandre,Mette B. Gaarde,Kenneth Lopata,Kenneth J. Schafer

COMMUNICATIONS IN NONLINEAR SCIENCE AND NUMERICAL SIMULATION（2024）

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关键词
Hamiltonian dynamics,Symplectic scheme,Time-dependent density-functional theory
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