Computational Error Estimates for Born–Oppenheimer Molecular Dynamics with Nearly Crossing Potential Surfaces

DOI10.1093/amrx/abv007zbMath1327.81006arXiv1305.3330OpenAlexW2963711797MaRDI QIDQ3451339

Christian Bayer, Mattias Sandberg, Anders Szepessy, Petr Plecháč, Ashraful Kadir, Håkon Hoel

Publication date: 16 November 2015

Published in: Applied Mathematics Research eXpress (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1305.3330

Mathematics Subject Classification ID

Error bounds for boundary value problems involving PDEs (65N15) Computational methods for problems pertaining to quantum theory (81-08) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Molecular physics (81V55)

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