gpw
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gpw [2018/02/16 12:40] – [Cutoff] 195.19.236.218 | gpw [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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===== Smoothing ===== | ===== Smoothing ===== | ||
$\tilde n$ is optimized for the electrostatic part, but is used also to calculate the exchange and correlation potential. Because of this, and because the [[GTH pseudopotential]] goes almost to 0 close to the core of the atom, the xc potential, especially for gradient corrected functionals, | $\tilde n$ is optimized for the electrostatic part, but is used also to calculate the exchange and correlation potential. Because of this, and because the [[GTH pseudopotential]] goes almost to 0 close to the core of the atom, the xc potential, especially for gradient corrected functionals, | ||
- | For MD of water using a cutoff of 280 Ry '' | + | For MD of water using a cutoff of 280 Ry '' |
Methods that do not redefine the total energy are '' | Methods that do not redefine the total energy are '' |
gpw.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1