From c55fba639c47c238c78c8c531860b72ad34b255f Mon Sep 17 00:00:00 2001 From: filippi-claudia <44236509+filippi-claudia@users.noreply.github.com> Date: Sat, 30 Jan 2021 23:29:19 +0100 Subject: [PATCH] Corrected a couple of small things --- QMC.org | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/QMC.org b/QMC.org index 9ee8f80..61bdfdd 100644 --- a/QMC.org +++ b/QMC.org @@ -276,10 +276,10 @@ end function psi applied to the wave function gives: $$ - \Delta \Psi (\mathbf{r}) = \left(a^2 - \frac{2a}{\mathbf{|r|}} \right) \Psi(\mathbf{r}) + \Delta \Psi (\mathbf{r}) = \left(a^2 - \frac{2a}{\mathbf{|r|}} \right) \Psi(\mathbf{r})\,. $$ - So the local kinetic energy is + Therefore, the local kinetic energy is $$ -\frac{1}{2} \frac{\Delta \Psi}{\Psi} (\mathbf{r}) = -\frac{1}{2}\left(a^2 - \frac{2a}{\mathbf{|r|}} \right) $$ @@ -563,7 +563,7 @@ plot './data' index 0 using 1:2 with lines title 'a=0.1', \ If the space is discretized in small volume elements $\mathbf{r}_i$ of size $\delta \mathbf{r}$, the expression of $\langle E_L \rangle_{\Psi^2}$ becomes a weighted average of the local energy, where the weights - are the values of the probability density at $\mathbf{r}_i$ + are the values of the wave function square at $\mathbf{r}_i$ multiplied by the volume element: $$ @@ -580,7 +580,7 @@ plot './data' index 0 using 1:2 with lines title 'a=0.1', \ *** Exercise #+begin_exercise - Compute a numerical estimate of the energy in a grid of + Compute a numerical estimate of the energy using a grid of $50\times50\times50$ points in the range $(-5,-5,-5) \le \mathbf{r} \le (5,5,5)$. #+end_exercise @@ -783,7 +783,7 @@ gfortran hydrogen.f90 energy_hydrogen.f90 -o energy_hydrogen *** Exercise #+begin_exercise Add the calculation of the variance to the previous code, and - compute a numerical estimate of the variance of the local energy in + compute a numerical estimate of the variance of the local energy using a grid of $50\times50\times50$ points in the range $(-5,-5,-5) \le \mathbf{r} \le (5,5,5)$ for different values of $a$. #+end_exercise