NVUdynamics. I. Geodesic motion on the constant-potential-energy hypersurface
نویسندگان
چکیده
منابع مشابه
NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface.
An algorithm is derived for computer simulation of geodesics on the constant-potential-energy hypersurface of a system of N classical particles. First, a basic time-reversible geodesic algorithm is derived by discretizing the geodesic stationarity condition and implementing the constant-potential-energy constraint via standard Lagrangian multipliers. The basic NVU algorithm is tested by single-...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2011
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3623585