Finding diffusive directions in supercooled liquids by partial minimization of the potential energy

J Chowdhary and T Keyes

Physica A: Statistical Mechanics and its Applications, 2002, vol. 314, issue 1, 575-582

Abstract: Imaginary frequency instantaneous normal modes are attractive candidates for the diffusive motions in supercooled liquids. However, two-level systems and roughness of the multidimensional potential energy (U) landscape lead to Im−ω modes unrelated to diffusion. It is shown that a small number (3 or 4) of steps taken while seeking a minimum of U removes such artifacts and leads to excellent diffusive modes. In general the time- and minimization step-dependent U(n,t) reveals a detailed picture of supercooled dynamics in terms of the landscape.

Date: 2002
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:314:y:2002:i:1:p:575-582

DOI: 10.1016/S0378-4371(02)01053-1

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