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Polymorphic transitions in single crystals: A new molecular dynamics method

✍ Scribed by Parrinello, M.; Rahman, A.


Book ID
111868563
Publisher
American Institute of Physics
Year
1981
Tongue
English
Weight
979 KB
Volume
52
Category
Article
ISSN
0021-8979

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The flux of an evolving wavepacket is the definite time integral of its probability current density. A new method for calculating the flux, based on a Chebychev polynomial expansion of the quantum evolution operator is presented. The central point of the development is that the time integration of t