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QMC.org
@ -1099,12 +1099,12 @@ end subroutine ave_error
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Clearly, the square of the wave function is a good choice of probability density to sample but we will start with something simpler and rewrite the energy as
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\begin{eqnarray*}
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E & = & \frac{\int E_L(\mathbf{r})\frac{|\Psi(\mathbf{r})|^2}{p(\mathbf{r})}p(\mathbf{r})\, \,d\mathbf{r}}{\int \frac{|\Psi(\mathbf{r})|^2 }{p(\mathbf{r})}p(\mathbf{r})d\mathbf{r}}\,.
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E & = & \frac{\int E_L(\mathbf{r})\frac{|\Psi(\mathbf{r})|^2}{P(\mathbf{r})}P(\mathbf{r})\, \,d\mathbf{r}}{\int \frac{|\Psi(\mathbf{r})|^2 }{P(\mathbf{r})}P(\mathbf{r})d\mathbf{r}}\,.
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\end{eqnarray*}
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Here, we will sample a uniform probability $p(\mathbf{r})$ in a cube of volume $L^3$ centered at the origin:
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Here, we will sample a uniform probability $P(\mathbf{r})$ in a cube of volume $L^3$ centered at the origin:
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$$ p(\mathbf{r}) = \frac{1}{L^3}\,, $$
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$$ P(\mathbf{r}) = \frac{1}{L^3}\,, $$
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and zero outside the cube.
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@ -1328,23 +1328,49 @@ gfortran hydrogen.f90 qmc_stats.f90 qmc_uniform.f90 -o qmc_uniform
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To sample a chosen probability density, an efficient method is the
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[[https://en.wikipedia.org/wiki/Metropolis%E2%80%93Hastings_algorithm][Metropolis-Hastings sampling algorithm]]. Starting from a random
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initial position $\mathbf{r}_0$, we will realize a random walk as follows:
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initial position $\mathbf{r}_0$, we will realize a random walk:
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$$ \mathbf{r}_0 \rightarrow \mathbf{r}_1 \rightarrow \mathbf{r}_2 \ldots \mathbf{r}_{N_{\rm MC}}\,, $$
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according to the following algorithm.
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At every step, we propose a new move according to a transition probability $T(\mathbf{r}_{n+1},\mathbf{r}_n)$ of our choice.
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For simplicity, let us move the electron in a 3-dimensional box of side $2\delta L$ centered at the current position
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of the electron:
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$$
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\mathbf{r}_{n+1} = \mathbf{r}_{n} + \delta t\, \mathbf{u}
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\mathbf{r}_{n+1} = \mathbf{r}_{n} + \delta L \, \mathbf{u}
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$$
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where $\delta t$ is a fixed constant (the so-called /time-step/), and
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where $\delta L$ is a fixed constant, and
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$\mathbf{u}$ is a uniform random number in a 3-dimensional box
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$(-1,-1,-1) \le \mathbf{u} \le (1,1,1)$. We will then add the
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$(-1,-1,-1) \le \mathbf{u} \le (1,1,1)$.
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After having moved the electron, add the
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accept/reject step that guarantees that the distribution of the
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$\mathbf{r}_n$ is $\Psi^2$:
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$\mathbf{r}_n$ is $\Psi^2$. This amounts to accepting the move with
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probability
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$$
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A{\mathbf{r}_{n+1},\mathbf{r}_n) = \min\left(1,\frac{T(\mathbf{r}_{n},\mathbf{r}_{n+1}) P(\mathbf{r}_{n+1})}{T(\mathbf{r}_{n+1},\mathbf{r}_n)P(\mathbf{r}_{n})}\right)\,,
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$$
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which, for our choice of transition probability, becomes
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$$
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A{\mathbf{r}_{n+1},\mathbf{r}_n) = \min\left(1,\frac{P(\mathbf{r}_{n+1})}{P(\mathbf{r}_{n})}\right)= \min\left(1,\frac{\Psi(\mathbf{r}_{n+1})^2}{\Psi(\mathbf{r}_{n})^2}
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$$
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Explain why the transition probability cancels out in the expression of $A$. Also note that we do not need to compute the norm of the wave function!
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The algorithm is summarized as follows:
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1) Compute $\Psi$ at a new position $\mathbf{r'} = \mathbf{r}_n +
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\delta t\, \mathbf{u}$
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2) Compute the ratio $R = \frac{\left[\Psi(\mathbf{r'})\right]^2}{\left[\Psi(\mathbf{r}_{n})\right]^2}$
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\delta L\, \mathbf{u}$
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2) Compute the ratio $A = \frac{\left[\Psi(\mathbf{r'})\right]^2}{\left[\Psi(\mathbf{r}_{n})\right]^2}$
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3) Draw a uniform random number $v \in [0,1]$
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4) if $v \le R$, accept the move : set $\mathbf{r}_{n+1} = \mathbf{r'}$
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4) if $v \le A$, accept the move : set $\mathbf{r}_{n+1} = \mathbf{r'}$
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5) else, reject the move : set $\mathbf{r}_{n+1} = \mathbf{r}_n$
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6) evaluate the local energy at $\mathbf{r}_{n+1}$
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@ -1355,20 +1381,20 @@ gfortran hydrogen.f90 qmc_stats.f90 qmc_uniform.f90 -o qmc_uniform
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All samples should be kept, from both accepted and rejected moves.
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#+end_note
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If the time step is infinitely small, the ratio will be very close
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to one and all the steps will be accepted. But the trajectory will
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be infinitely too short to have statistical significance.
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If the box is infinitely small, the ratio will be very close
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to one and all the steps will be accepted. However, the moves will be
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very correlated and you will visit the configurational space very slowly.
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On the other hand, as the time step increases, the number of
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On the other hand, if you propose too large moves, the number of
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accepted steps will decrease because the ratios might become
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small. If the number of accepted steps is close to zero, then the
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space is not well sampled either.
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The time step should be adjusted so that it is as large as
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The size of the move should be adjusted so that it is as large as
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possible, keeping the number of accepted steps not too small. To
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achieve that, we define the acceptance rate as the number of
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accepted steps over the total number of steps. Adjusting the time
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step such that the acceptance rate is close to 0.5 is a good compromise.
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step such that the acceptance rate is close to 0.5 is a good compromise for the current problem.
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*** Exercise
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@ -1648,16 +1674,17 @@ end subroutine random_gauss
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#+END_SRC
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In Python, you can use the [[https://numpy.org/doc/stable/reference/random/generated/numpy.random.normal.html][~random.normal~]] function of Numpy.
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** Generalized Metropolis algorithm
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:PROPERTIES:
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:header-args:python: :tangle vmc_metropolis.py
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:header-args:f90: :tangle vmc_metropolis.f90
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:END:
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One can use more efficient numerical schemes to move the electrons,
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but the Metropolis accepation step has to be adapted accordingly:
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the acceptance
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probability $A$ is chosen so that it is consistent with the
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One can use more efficient numerical schemes to move the electrons by choosing a smarter expression for the transition probability.
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The Metropolis acceptance step has to be adapted accordingly to ensure that the detailed balance condition is satisfied. This means that
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the acceptance probability $A$ is chosen so that it is consistent with the
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probability of leaving $\mathbf{r}_n$ and the probability of
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entering $\mathbf{r}_{n+1}$:
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@ -1675,7 +1702,7 @@ end subroutine random_gauss
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\[
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T(\mathbf{r}_{n} \rightarrow \mathbf{r}_{n+1}) =
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\text{constant}
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\text{constant}\,,
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\]
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so the expression of $A$ was simplified to the ratios of the squared
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@ -1688,7 +1715,7 @@ end subroutine random_gauss
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\[
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T(\mathbf{r}_{n} \rightarrow \mathbf{r}_{n+1}) =
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\frac{1}{(2\pi\,\delta t)^{3/2}} \exp \left[ - \frac{\left(
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\mathbf{r}_{n+1} - \mathbf{r}_{n} \right)^2}{2\delta t} \right]
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\mathbf{r}_{n+1} - \mathbf{r}_{n} \right)^2}{2\delta t} \right]\,.
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\]
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@ -1697,17 +1724,17 @@ end subroutine random_gauss
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the low-probability regions. This will mechanically increase the
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acceptance ratios and improve the sampling.
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To do this, we can add the drift vector
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To do this, we can use the gradient of the probability density
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\[
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\frac{\nabla [ \Psi^2 ]}{\Psi^2} = 2 \frac{\nabla \Psi}{\Psi}.
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\frac{\nabla [ \Psi^2 ]}{\Psi^2} = 2 \frac{\nabla \Psi}{\Psi}\,,
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\]
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The numerical scheme becomes a drifted diffusion:
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and add the so-called drift vector, so that the numerical scheme becomes a drifted diffusion:
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\[
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\mathbf{r}_{n+1} = \mathbf{r}_{n} + \delta t\, \frac{\nabla
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\Psi(\mathbf{r})}{\Psi(\mathbf{r})} + \chi
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\Psi(\mathbf{r})}{\Psi(\mathbf{r})} + \chi \,,
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\]
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where $\chi$ is a Gaussian random variable with zero mean and
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@ -1718,9 +1745,23 @@ end subroutine random_gauss
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T(\mathbf{r}_{n} \rightarrow \mathbf{r}_{n+1}) =
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\frac{1}{(2\pi\,\delta t)^{3/2}} \exp \left[ - \frac{\left(
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\mathbf{r}_{n+1} - \mathbf{r}_{n} - \frac{\nabla
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\Psi(\mathbf{r}_n)}{\Psi(\mathbf{r}_n)} \right)^2}{2\,\delta t} \right]
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\Psi(\mathbf{r}_n)}{\Psi(\mathbf{r}_n)} \right)^2}{2\,\delta t} \right]\,.
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\]
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The algorithm of the previous exercise is only slighlty modified summarized:
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0) For the starting position compute $\Psi$ and the drif-vector $\frac{\nabla \Psi(\mathbf{r})}{\Psi(\mathbf{r})}$
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1) Compute a new position $\mathbf{r'} = \mathbf{r}_n +
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\delta t\, \frac{\nabla \Psi(\mathbf{r})}{\Psi(\mathbf{r})} + \chi$
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Evaluate $\Psi$ and $\frac{\nabla \Psi(\mathbf{r})}{\Psi(\mathbf{r})}$ at the new position
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2) Compute the ratio $A = \frac{T(\mathbf{r}_{n+1} \rightarrow \mathbf{r}_{n}) P(\mathbf{r}_{n+1})}
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{T(\mathbf{r}_{n} \rightarrow \mathbf{r}_{n+1}) P(\mathbf{r}_{n})}$
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3) Draw a uniform random number $v \in [0,1]$
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4) if $v \le A$, accept the move : set $\mathbf{r}_{n+1} = \mathbf{r'}$
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5) else, reject the move : set $\mathbf{r}_{n+1} = \mathbf{r}_n$
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6) evaluate the local energy at $\mathbf{r}_{n+1}$
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*** Exercise 1
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