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Some Further Results for the Stationary Points and Dynamics of Supercooled Liquids

Abstract:

We present some new theoretical and computational results for the stationary points of bulk systems. First we demonstrate how the potential energy surface can be partitioned into catchment basins associated with every stationary point using a combination of Newton-Raphson and eigenvector-following techniques. Numerical results are presented for a 256-atom supercell representation of a binary Lennard-Jones system. We then derive analytical formulae for the number of stationary points as a func...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Publisher copy:
10.1063/1.1625644

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
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Funding agency for:
Doye, JPK
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Publisher:
American Institute of Physics Publisher's website
Journal:
Journal of Chemical Physics Journal website
Volume:
119
Issue:
23
Pages:
12409-12416
Publication date:
2003-09-05
DOI:
ISSN:
0021-9606
URN:
uuid:a0622f1b-c5ce-48fa-9977-e0bd85c4df1a
Source identifiers:
38881
Local pid:
pubs:38881
Language:
English
Keywords:

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