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Title:

Predictive Coarse-Graining

Document type:
Konferenzbeitrag
Author(s):
M. Schoeberl, N.Zabaras, P.S.Koutsourelakis
Abstract:
Brute-force molecular dynamics simulations are limited by the exuberant number of degrees of freedom and the relatively small time-steps. As a result, only relatively small assemblies of molecules over small time spans are accessible with current and foreseeable computational capabilities. In order to overcome this limitation, coarse-grained models have been proposed which employ a much smaller number of degrees of freedom. These are based on the definition of a deterministic map from fine-...     »
Book / Congress title:
Predictive Multiscale Materials Modelling
Congress (additional information):
Turing Gateway to Mathematics, Isaac Newton Institute for Mathematical Sciences, Cambridge University
Date of publication:
01.12.2015
Year:
2015
Year / month:
2015-12
WWW:
http://www.turing-gateway.cam.ac.uk/uqm_dec2015.shtml
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