diff --git a/Final/Final - Tight-binding propagation method.ipynb b/Final/Final - Tight-binding propagation method.ipynb index 76a402b..aa41e20 100644 --- a/Final/Final - Tight-binding propagation method.ipynb +++ b/Final/Final - Tight-binding propagation method.ipynb @@ -212,7 +212,9 @@ "source": [ "def atomic_basis(x, mu, sigma):\n", " # YOUR CODE HERE\n", - " raise NotImplementedError()" + " raise NotImplementedError()\n", + " \n", + "# Yann had result: plot of 10 peaks/gaussians at different centers x integers." ] }, { @@ -259,7 +261,9 @@ "source": [ "def integrate(yk, x):\n", " # YOUR CODE HERE\n", - " raise NotImplementedError()" + " raise NotImplementedError()\n", + "\n", + "# \"Make sure to add all the docstrings and comments as to not lose points.\"" ] }, { @@ -329,7 +333,14 @@ "outputs": [], "source": [ "# YOUR CODE HERE\n", - "raise NotImplementedError()" + "raise NotImplementedError()\n", + "\n", + "# Yann had output:\n", + "#delta_00 = 1.00000\n", + "#delta_01 = 0.01832\n", + "#delta_02 = 0.00000\n", + "#delta_34 = 0.01832\n", + "# Explanation: next neighbours migth have some overlap. Further away, no overlap at all." ] }, { @@ -402,7 +413,16 @@ "source": [ "def hopping(i, j, n):\n", " # YOUR CODE HERE\n", - " raise NotImplementedError()" + " raise NotImplementedError()\n", + "\n", + "# Yann had\n", + "# 1) a plot of the peaks as before\n", + "# 2) a weird line under it with peaks downward at these x\n", + "# and slowly rising energy values outside the chain\n", + "# 3)\n", + "# For i = 1 ...\n", + "# t_{i,i-1} = -0.1203\n", + "# t_{i,i+1} = ..." ] }, { @@ -473,7 +493,9 @@ "outputs": [], "source": [ "# YOUR CODE HERE\n", - "raise NotImplementedError()" + "raise NotImplementedError()\n", + "\n", + "# Yann said we just have to be able to solve tri-diagonal matrix diagonalization, but more general is ok." ] }, { @@ -589,7 +611,11 @@ "# Do your plotting here ...\n", "\n", "# YOUR CODE HERE\n", - "raise NotImplementedError()" + "raise NotImplementedError()\n", + "\n", + "# Yann had a plot with a couple of logisticly looking rising lines,\n", + "# starting at the same x point, but some higher starting y value,\n", + "# ending nonintersection some higher some lower." ] }, { @@ -944,7 +970,10 @@ "# Animate here ...\n", "\n", "# YOUR CODE HERE\n", - "raise NotImplementedError()" + "raise NotImplementedError()\n", + "\n", + "# Yann has an animation about an atomic orbital that starts\n", + "# moving to left and right and then bounce back." ] }, { @@ -995,7 +1024,11 @@ "source": [ "def getU_CN(tau, H):\n", " # YOUR CODE HERE\n", - " raise NotImplementedError()" + " raise NotImplementedError()\n", + "\n", + "# Yann notes that the definition of $U_{CN}(\\tau)$ here is a little\n", + "# different from what Malte used on the slides. He recommends using\n", + "# what is stated here." ] }, { @@ -1068,7 +1101,10 @@ "source": [ "def getU_TZ(tau, H):\n", " # YOUR CODE HERE\n", - " raise NotImplementedError()" + " raise NotImplementedError()\n", + "\n", + "# Yann mentions again that this is slightly different wrong what\n", + "# is in the slides/lecture." ] }, { @@ -1112,7 +1148,14 @@ "outputs": [], "source": [ "# YOUR CODE HERE\n", - "raise NotImplementedError()" + "raise NotImplementedError()\n", + "\n", + "# Yann printed\n", + "#Biggest differences of U1 with Scipy:\n", + "#Real: 1e-16 \n", + "#Imag: 2.77e-17\n", + "# \n", + "# and difference with U_exact in the order of 1e-1 or 1e-2." ] }, { @@ -1262,7 +1305,14 @@ "# Do your own testing here ...\n", "\n", "# YOUR CODE HERE\n", - "raise NotImplementedError()" + "raise NotImplementedError()\n", + "\n", + "# Yann had a plot for Tau = 1.5\n", + "# DOS: looking like a hill (\"like a dome with a peak around zero energy 0\")\n", + "# for CN, TS and the exact one\n", + "# a plot of f(t)\n", + "# a plot of local DOS\n", + "# in the title he mentiones the inital values." ] }, { @@ -1312,7 +1362,9 @@ "outputs": [], "source": [ "# YOUR CODE HERE\n", - "raise NotImplementedError()" + "raise NotImplementedError()\n", + "\n", + "# Yann says the initial states do need to be negative, too." ] }, { @@ -1337,13 +1389,17 @@ "# Do your plotting here ...\n", "\n", "# YOUR CODE HERE\n", - "raise NotImplementedError()" + "raise NotImplementedError()\n", + "\n", + "# Yann plotted the exact diagonalisation and the TS propagation results\n", + "# he had two plots, one peaky, one with peaks on the edges (looking a little\n", + "# like my 1f/2f results in my bachelor internship hmmpfff)" ] } ], "metadata": { "kernelspec": { - "display_name": "Python 3 (ipykernel)", + "display_name": "Python 3", "language": "python", "name": "python3" },