diff --git a/index.html b/index.html index 8c7f63b..23e2272 100644 --- a/index.html +++ b/index.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
- +This website contains the QMC tutorial of the 2021 LTTC winter school @@ -438,8 +437,8 @@ coordinates, etc).
For a given system with Hamiltonian \(\hat{H}\) and wave function \(\Psi\), we define the local energy as @@ -522,8 +521,8 @@ energy computed over these configurations:
In this section, we consider the hydrogen atom with the following @@ -552,8 +551,8 @@ To do that, we will compute the local energy and check whether it is constant.
You will now program all quantities needed to compute the local energy of the H atom for the given wave function. @@ -580,8 +579,8 @@ to catch the error.
@@ -627,8 +626,8 @@ and returns the potential.
@@ -664,8 +663,8 @@ input arguments, and returns a scalar.
@@ -747,8 +746,8 @@ Therefore, the local kinetic energy is
@@ -808,8 +807,8 @@ are calling is yours.
@@ -821,8 +820,8 @@ Find the theoretical value of \(a\) for which \(\Psi\) is an eigenfunction of \(
The program you will write in this section will be written in @@ -853,8 +852,8 @@ In Fortran, you will need to compile all the source files together:
@@ -950,8 +949,8 @@ plot './data' index 0 using 1:2 with lines title 'a=0.1', \
If the space is discretized in small volume elements \(\mathbf{r}_i\) @@ -981,8 +980,8 @@ The energy is biased because:
@@ -1055,8 +1054,8 @@ To compile the Fortran and run it:
The variance of the local energy is a functional of \(\Psi\) @@ -1083,8 +1082,8 @@ energy can be used as a measure of the quality of a wave function.
@@ -1095,8 +1094,8 @@ Prove that :
@@ -1175,8 +1174,8 @@ To compile and run:
Numerical integration with deterministic methods is very efficient @@ -1192,8 +1191,8 @@ interval.
To compute the statistical error, you need to perform \(M\) @@ -1233,8 +1232,8 @@ And the confidence interval is given by
@@ -1276,8 +1275,8 @@ input array.
We will now perform our first Monte Carlo calculation to compute the @@ -1338,8 +1337,8 @@ compute the statistical error.
@@ -1443,8 +1442,8 @@ well as the index of the current step.
We will now use the square of the wave function to sample random @@ -1563,8 +1562,8 @@ All samples should be kept, from both accepted and rejected moves.
If the box is infinitely small, the ratio will be very close @@ -1599,8 +1598,8 @@ the same variable later on to store a time step.
@@ -1711,8 +1710,8 @@ Can you observe a reduction in the statistical error?
One can use more efficient numerical schemes to move the electrons by choosing a smarter expression for the transition probability. @@ -1833,8 +1832,8 @@ The algorithm of the previous exercise is only slighlty modified as:
To obtain Gaussian-distributed random numbers, you can apply the
@@ -1898,8 +1897,8 @@ In Python, you can use the
-
@@ -1942,8 +1941,8 @@ Write a function to compute the drift vector \(\frac{\nabla \Psi(\mathbf{r})}{\P
@@ -2042,8 +2041,8 @@ Modify the previous program to introduce the drift-diffusion scheme.
Change your PDMC code for one of the following:
@@ -2060,88 +2059,28 @@ And compute the ground state energy.
+
+TREX : Targeting Real Chemical Accuracy at the Exascale project
+has received funding from the European Union’s Horizon 2020 - Research and
+Innovation program - under grant agreement no. 952165. The content of this
+document does not represent the opinion of the European Union, and the European
+Union is not responsible for any use that might be made of such content.
+3.4.2 Exercise 1
+3.4.2 Exercise 1
3.4.3 Exercise 2
+3.4.3 Exercise 2
4 Project
+4 Project
5 TODO Last things to do noexport
+5 Acknowledgments
-
-[ ]
Prepare 4 questions for the exam: multiple-choice questions
-with 4 possible answers. Questions should be independent because
-they will be asked in a random order.6 Schedule
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- Lecture
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- 2.1
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- 2.2
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- 2.3
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- 2.4
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- 3.1
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- 3.2
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- 3.3
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- 3.4
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- 4.5
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