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Car-Parinello MD (Read 1753 times)
Gerrit-Jan Linker
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Car-Parinello MD
30.03.11 at 14:42:39
 
Car-Parinello MD
 
CPMD = Car-Parinello MD.
 
First, the ground state electronic density (for fixed nuclei) is calculated self-consistently, usually using the density functional theory method. Then, using that density, forces on the nuclei can be computed, to update the trajectories.
 
Source:
http://en.wikipedia.org/wiki/Car%E2%80%93Parrinello_Molecular_Dynamics
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Gerrit-Jan Linker
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