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To start the [AMB algorithm](Integration scheme) one needs to initialize
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```math
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f(y,t) \equiv \dfrac{1}{i}(\hat{H}(\{\varphi_n\},t)-\langle H\rangle_n)\varphi_n(\bm{r},t)
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```
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for four time steps back: $`f_{k-1}`$, $`f_{k-2}`$, $`f_{k-3}`$, $`f_{k-4}`$.
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# Starting from a stationary state
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In the case of a stationary state, $`\varphi_n`$ are eigenstates of the hamiltonian, and the instantaneous quasi-particle energies are equal to quasiparticle energies $`E_n=\textrm{const}`$. Then, as long as the hamiltonian does not depend we obtain:
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```math
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f_{k-1}=f_{k-2}=f_{k-3}=f_{k-4}=0
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```
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To use this prescription for initialization of ABM algorithm you need to select in the input file:
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```bash
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selfstart 0 # use Taylor expansion for first 5 steps?
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```
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# Starting from a non-stationary state
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In this case, we need to generate the first five steps using single step method. In case of `td-wslda` we use a method based Taylor expansion of the evolution:
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```math
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\varphi_n(\bm{r},t+\Delta t) = e^{-i(\hat{H}(\{\varphi_n\},t)-\langle H\rangle_n)\Delta t}\varphi_n(\bm{r},t)\approx \sum_{k=0}^{4}\frac{(-i\Delta t)^k}{k!}(\hat{H}(\{\varphi_n\},t)-\langle H\rangle_n)^k\varphi_n(\bm{r},t)
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```
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where we expanded the evolution operator into Taylor series up to the same order as the precision of the ABM algorithm.
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In order to use the Taylor expansion method for the generation of the first five steps you need to select in the input file:
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```bash
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selfstart 1 # use Taylor expansion for first 5 steps?
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``` |
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\ No newline at end of file |