CPMD ( Car-Parrinello Molecular Dynamics)

  • Thread starter j-lee00
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What is a wave function optimisation?
What is a plane wave cut-off?

Thanks
 

Answers and Replies

  • #2
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A wave function optimization means solving the Schrodinger equation for the ground state energy.
The plane wave cut-off determines the size of the basis set you use.
 

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