Hamiltonian formulation and symplectic split-operator schemes for time-dependent density-functional-theory equations of electron dynamics in molecules

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

doi:10.1016/j.cnsns.2023.107685

Title: Hamiltonian formulation and symplectic split-operator schemes for time-dependent density-functional-theory equations of electron dynamics in molecules

Journal Article · 01 February 2024 · Communications in Nonlinear Science and Numerical Simulation

DOI: https://doi.org/10.1016/j.cnsns.2023.107685 · OSTI ID:2216957

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012462

OSTI ID:: 2216957

Journal Information:: Communications in Nonlinear Science and Numerical Simulation, Journal Name: Communications in Nonlinear Science and Numerical Simulation Vol. 129 Journal Issue: C; ISSN 1007-5704

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

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