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author | Prefetch | 2021-07-01 22:21:26 +0200 |
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committer | Prefetch | 2021-07-01 22:21:26 +0200 |
commit | 805718880c936d778c99fe0d5cfdb238342a83c7 (patch) | |
tree | 194d1cd1a3c21600dfa5371d6935dbc2bfd12c5c /content/know/concept/pulay-mixing | |
parent | f9cce7d563d0ea2ac591c31ff7d248ad3d02d1ac (diff) |
Expand knowledge base
Diffstat (limited to 'content/know/concept/pulay-mixing')
-rw-r--r-- | content/know/concept/pulay-mixing/index.pdc | 13 |
1 files changed, 6 insertions, 7 deletions
diff --git a/content/know/concept/pulay-mixing/index.pdc b/content/know/concept/pulay-mixing/index.pdc index 8daa54f..4e7a411 100644 --- a/content/know/concept/pulay-mixing/index.pdc +++ b/content/know/concept/pulay-mixing/index.pdc @@ -16,8 +16,8 @@ by generating a series $\rho_1$, $\rho_2$, etc. converging towards the desired solution $\rho_*$. **Pulay mixing**, also often called **direct inversion in the iterative subspace** (DIIS), -is an effective method to speed up convergence, -which also helps to avoid periodic divergences. +can speed up the convergence for some types of problems, +and also helps to avoid periodic divergences. The key concept it relies on is the **residual vector** $R_n$ of the $n$th iteration, which in some way measures the error of the current $\rho_n$. @@ -113,17 +113,16 @@ $\lambda = - \braket{R_{n+1}}{R_{n+1}}$, where $R_{n+1}$ is the *predicted* residual of the next iteration, subject to the two assumptions. -This method is very effective. However, in practice, the earlier inputs $\rho_1$, $\rho_2$, etc. are much further from $\rho_*$ than $\rho_n$, -so usually only the most recent $N$ inputs $\rho_{n - N}$, ..., $\rho_n$ are used: +so usually only the most recent $N\!+\!1$ inputs $\rho_{n - N}$, ..., $\rho_n$ are used: $$\begin{aligned} \rho_{n+1} - = \sum_{m = N}^n \alpha_m \rho_m + = \sum_{m = n-N}^n \alpha_m \rho_m \end{aligned}$$ -You might be confused by the absence of all $\rho_m^\mathrm{new}$ +You might be confused by the absence of any $\rho_m^\mathrm{new}$ in the creation of $\rho_{n+1}$, as if the iteration's outputs are being ignored. This is due to the first assumption, which states that $\rho_n^\mathrm{new}$ are $\rho_n$ are already similar, @@ -155,7 +154,7 @@ while still giving more weight to iterations with smaller residuals. Pulay mixing is very effective for certain types of problems, e.g. density functional theory, -where it can accelerate convergence by up to one order of magnitude! +where it can accelerate convergence by up to two orders of magnitude! |