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

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Title: Finding diffusive directions in supercooled liquids by partial minimization of the potential energy
Authors: Chowdhary, J.1, Keyes, T. keyes@chem.bu.edu
Source: Physica A. Nov2002, Vol. 314 Issue 1-4, p575. 8p.
Subjects: Supercooled liquids, Diffusion
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. [Copyright &y& Elsevier]
Copyright of Physica A is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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PubType: Academic Journal
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  Data: 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 <f>(U)</f> landscape lead to <f>Im −ω</f> modes unrelated to diffusion. It is shown that a small number (3 or 4) of steps taken while seeking a minimum of <f>U</f> removes such artifacts and leads to excellent diffusive modes. In general the time- and minimization step-dependent <f>U(n,t)</f> reveals a detailed picture of supercooled dynamics in terms of the landscape. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
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  Group: Ab
  Data: <i>Copyright of Physica A is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1016/S0378-4371(02)01053-1
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        Text: English
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              Text: Nov2002
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