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Modified potential energy functions for constrained molecular dynamics

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Publication:1281835
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DOI10.1023/A:1019198205349zbMath0938.92039OpenAlexW2190204667MaRDI QIDQ1281835

Sebastian Reich

Publication date: 5 June 2000

Published in: Numerical Algorithms (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1023/a:1019198205349


Mathematics Subject Classification ID

Chemistry (92E99) Molecular physics (81V55)


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On the formulation of high-frequency dissipative time-stepping algorithms for nonlinear dynamics. I: Low-order methods for two model problems and nonlinear elastodynamics, Multiple time scales in classical and quantum-classical molecular dynamics



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