Exponential integrators for quantum-classical molecular dynamics

DOI10.1023/A:1022335122807zbMath0985.81002OpenAlexW1567419358MaRDI QIDQ1963909

Publication date: 3 February 2000

Published in: BIT (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1023/a:1022335122807

zbMATH Keywords

molecular dynamics quantum Hamiltonian highly oscillatory Lanczos' method time-dependent Hamiltonian nonlinearly coupled error behaviour quantum-classical coupling

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Numerical methods for Hamiltonian systems including symplectic integrators (65P10)

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