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physics.comp-ph2020★ 3 cited
Transferable Potential Function for Flexible HO Molecules Based on the Single Center Multipole Expansion
Elvar Örn Jónsson, Soroush Rasti, Marta Galynska +2
A potential function is presented for describing a system of flexible HO molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The m…
physics.comp-ph2019
Temperature-Dependent Lifetimes of Low-Frequency Adsorbate Modes from Non-Equilibrium Molecular Dynamics Simulations
Francesco Nattino, Jörg Meyer
We present calculations on the damping of a low-frequency adsorbate mode on a metal surface, namely the frustrated translation of Na on Cu(100). For the first time, vibrational lif…