events:2016_summer_school:gpw
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
| events:2016_summer_school:gpw [2018/06/16 21:36] – [Energy ripples] mwatkins | events:2016_summer_school:gpw [2018/06/16 21:39] – [Real space integration] mwatkins | ||
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| \sum_{\alpha \beta} P_{\alpha \beta} \bar{\phi}_{\alpha \beta} (\mathbf{r}) = n(\mathbf{R}) | \sum_{\alpha \beta} P_{\alpha \beta} \bar{\phi}_{\alpha \beta} (\mathbf{r}) = n(\mathbf{R}) | ||
| $$ | $$ | ||
| - | where $n(\mathbf{R})$ is the density at grid points in the cell, and $\bar{\phi}_{\alpha \beta}$ are the products of two basis functions | + | where $n(\mathbf{R})$ is the density at grid points in the cell, and $\bar{\phi}_{\alpha \beta}$ are the products of two basis functions. |
| - | {{materials/ | + | |
| * numerical approximation of the gradient $n(\mathbf{R}) \rightarrow \nabla n(\mathbf{R})$ | * numerical approximation of the gradient $n(\mathbf{R}) \rightarrow \nabla n(\mathbf{R})$ | ||
| Line 439: | Line 438: | ||
| {{http:// | {{http:// | ||
| - | avoid with higher cutoff, or GAPW methodology. Whatever you do don't change settings between simulations you want to compare. | + | Avoid ripples |
| + | |||
| + | Whatever you do don't change settings between simulations you want to compare. | ||
events/2016_summer_school/gpw.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1