120 research outputs found
Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics
Long wavelength acoustic phonons are normally weakly coupled to other
vibrational modes in a crystalline system. This is particularly problematic in
molecular dynamics calculations where vibrations at the system size scale are
typically excited at initiation. The equilibration time for these vibrations
depends on the strength of coupling to other modes, so is typically very long.
A very simple deterministic method which avoids the use of is presented which
removes this problem.Comment: MRS Conference Procedings Phoenix 201
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